Molecule SMILES: CC12NC1CC1CC2O1
Rotational constants A, B, C (GHz): 2.73897, 1.79958, 1.4908
Dipole moment mu (Debye): 3.059
Isotropic polarizability alpha (Bohr^3): 77.44
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 975.4954
Zero-point vibrational energy (Hartree): 0.173285
Internal energy at 0 K (Hartree): -403.116239
Internal energy at 298.15 K (Hartree): -403.10891
Enthalpy at 298.15 K (Hartree): -403.107965
Free energy at 298.15 K (Hartree): -403.147419
Heat capacity at 298.15 K (cal/mol K): 30.469
Atomization energy at 0 K (kcal/mol): -1905.990816528
Atomization energy at 298.15 K (kcal/mol): -1919.16725051
Atomization enthalpy at 298.15 K (kcal/mol): -1930.428527024
Atomization free energy at 298.15 K (kcal/mol): -1769.3080611661