Molecule SMILES: O=CNC1CC2CC1C2
Rotational constants A, B, C (GHz): 4.00404, 1.00272, 0.99624
Dipole moment mu (Debye): 3.8053
Isotropic polarizability alpha (Bohr^3): 80.62
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.28
Electronic spatial extent r2 (Bohr^2): 1275.5625
Zero-point vibrational energy (Hartree): 0.173873
Internal energy at 0 K (Hartree): -403.167295
Internal energy at 298.15 K (Hartree): -403.15944
Enthalpy at 298.15 K (Hartree): -403.158496
Free energy at 298.15 K (Hartree): -403.200685
Heat capacity at 298.15 K (cal/mol K): 30.537
Atomization energy at 0 K (kcal/mol): -1938.028916032
Atomization energy at 298.15 K (kcal/mol): -1950.87528028
Atomization enthalpy at 298.15 K (kcal/mol): -1962.137184303
Atomization free energy at 298.15 K (kcal/mol): -1802.7329555601