Molecule SMILES: O=CNC1C2CC1CC2
Rotational constants A, B, C (GHz): 3.6171, 1.05344, 0.9907
Dipole moment mu (Debye): 3.7295
Isotropic polarizability alpha (Bohr^3): 80.84
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 1272.6505
Zero-point vibrational energy (Hartree): 0.17384
Internal energy at 0 K (Hartree): -403.164287
Internal energy at 298.15 K (Hartree): -403.156361
Enthalpy at 298.15 K (Hartree): -403.155417
Free energy at 298.15 K (Hartree): -403.197916
Heat capacity at 298.15 K (cal/mol K): 30.74
Atomization energy at 0 K (kcal/mol): -1936.14136896
Atomization energy at 298.15 K (kcal/mol): -1948.9431800691
Atomization enthalpy at 298.15 K (kcal/mol): -1960.205084092
Atomization free energy at 298.15 K (kcal/mol): -1800.995383139