Molecule SMILES: CC1C2N1CC21CO1
Rotational constants A, B, C (GHz): 5.26257, 1.43076, 1.30248
Dipole moment mu (Debye): 2.4596
Isotropic polarizability alpha (Bohr^3): 69.09
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 978.1393
Zero-point vibrational energy (Hartree): 0.141643
Internal energy at 0 K (Hartree): -363.792201
Internal energy at 298.15 K (Hartree): -363.784931
Enthalpy at 298.15 K (Hartree): -363.783987
Free energy at 298.15 K (Hartree): -363.82347
Heat capacity at 298.15 K (cal/mol K): 27.954
Atomization energy at 0 K (kcal/mol): -1606.844726048
Atomization energy at 298.15 K (kcal/mol): -1617.39189732
Atomization enthalpy at 298.15 K (kcal/mol): -1626.875440837
Atomization free energy at 298.15 K (kcal/mol): -1492.715899164