Molecule SMILES: [NH3+]CCC1=NOC=C1[O-]
Rotational constants A, B, C (GHz): 3.06867, 1.28668, 0.95259
Dipole moment mu (Debye): 5.1658
Isotropic polarizability alpha (Bohr^3): 71.04
HOMO energy (Hartree): -0.2096
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1198.1999
Zero-point vibrational energy (Hartree): 0.137862
Internal energy at 0 K (Hartree): -455.135915
Internal energy at 298.15 K (Hartree): -455.127949
Enthalpy at 298.15 K (Hartree): -455.127005
Free energy at 298.15 K (Hartree): -455.168722
Heat capacity at 298.15 K (cal/mol K): 30.331
Atomization energy at 0 K (kcal/mol): -1633.4002794191
Atomization energy at 298.15 K (kcal/mol): -1643.5100769181
Atomization enthalpy at 298.15 K (kcal/mol): -1652.9929929261
Atomization free energy at 298.15 K (kcal/mol): -1517.2307932671