Molecule SMILES: O=CCC1NC11CCC1
Rotational constants A, B, C (GHz): 4.57831, 0.77572, 0.74117
Dipole moment mu (Debye): 3.4299
Isotropic polarizability alpha (Bohr^3): 81.47
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1568.1097
Zero-point vibrational energy (Hartree): 0.170008
Internal energy at 0 K (Hartree): -403.12163
Internal energy at 298.15 K (Hartree): -403.11253
Enthalpy at 298.15 K (Hartree): -403.111585
Free energy at 298.15 K (Hartree): -403.156678
Heat capacity at 298.15 K (cal/mol K): 33.188
Atomization energy at 0 K (kcal/mol): -1909.373717547
Atomization energy at 298.15 K (kcal/mol): -1921.43883309
Atomization enthalpy at 298.15 K (kcal/mol): -1932.700109604
Atomization free energy at 298.15 K (kcal/mol): -1775.118166997