Molecule SMILES: ON=C1C=CCC2NC12
Rotational constants A, B, C (GHz): 3.25562, 1.33305, 1.02639
Dipole moment mu (Debye): 1.7522
Isotropic polarizability alpha (Bohr^3): 80.93
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.1911
Electronic spatial extent r2 (Bohr^2): 1145.0099
Zero-point vibrational energy (Hartree): 0.137959
Internal energy at 0 K (Hartree): -417.959369
Internal energy at 298.15 K (Hartree): -417.951801
Enthalpy at 298.15 K (Hartree): -417.950857
Free energy at 298.15 K (Hartree): -417.991378
Heat capacity at 298.15 K (cal/mol K): 29.831
Atomization energy at 0 K (kcal/mol): -1659.291928268
Atomization energy at 298.15 K (kcal/mol): -1669.6521018581
Atomization enthalpy at 298.15 K (kcal/mol): -1679.135017866
Atomization free energy at 298.15 K (kcal/mol): -1542.877713606