Molecule SMILES: O=C1C2CC1C1NC21
Rotational constants A, B, C (GHz): 3.53159, 2.44991, 2.0699
Dipole moment mu (Debye): 4.4247
Isotropic polarizability alpha (Bohr^3): 64.05
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 706.9767
Zero-point vibrational energy (Hartree): 0.121087
Internal energy at 0 K (Hartree): -362.619397
Internal energy at 298.15 K (Hartree): -362.613653
Enthalpy at 298.15 K (Hartree): -362.612708
Free energy at 298.15 K (Hartree): -362.648955
Heat capacity at 298.15 K (cal/mol K): 23.748
Atomization energy at 0 K (kcal/mol): -1498.751280726
Atomization energy at 298.15 K (kcal/mol): -1508.478925244
Atomization enthalpy at 298.15 K (kcal/mol): -1516.775849242
Atomization free energy at 298.15 K (kcal/mol): -1396.9197477151