Molecule SMILES: O=C1NC2CC1C1CC21
Rotational constants A, B, C (GHz): 3.27331, 1.6464, 1.49786
Dipole moment mu (Debye): 3.7037
Isotropic polarizability alpha (Bohr^3): 73.87
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 933.0708
Zero-point vibrational energy (Hartree): 0.152232
Internal energy at 0 K (Hartree): -401.976199
Internal energy at 298.15 K (Hartree): -401.96982
Enthalpy at 298.15 K (Hartree): -401.968876
Free energy at 298.15 K (Hartree): -402.006633
Heat capacity at 298.15 K (cal/mol K): 27.379
Atomization energy at 0 K (kcal/mol): -1818.457076082
Atomization energy at 298.15 K (kcal/mol): -1830.452538126
Atomization enthalpy at 298.15 K (kcal/mol): -1840.528450139
Atomization free energy at 298.15 K (kcal/mol): -1694.677160778