Molecule SMILES: OC12C=CCC1C1NC21
Rotational constants A, B, C (GHz): 2.30408, 2.08934, 1.54189
Dipole moment mu (Debye): 2.4832
Isotropic polarizability alpha (Bohr^3): 75.72
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 929.1901
Zero-point vibrational energy (Hartree): 0.148995
Internal energy at 0 K (Hartree): -401.901954
Internal energy at 298.15 K (Hartree): -401.89475
Enthalpy at 298.15 K (Hartree): -401.893805
Free energy at 298.15 K (Hartree): -401.933058
Heat capacity at 298.15 K (cal/mol K): 29.851
Atomization energy at 0 K (kcal/mol): -1771.8676703771
Atomization energy at 298.15 K (kcal/mol): -1783.3454374961
Atomization enthalpy at 298.15 K (kcal/mol): -1793.420722
Atomization free energy at 298.15 K (kcal/mol): -1648.508186103