Molecule SMILES: CC1C2N1C1CC21CO
Rotational constants A, B, C (GHz): 4.61412, 1.00473, 0.93801
Dipole moment mu (Debye): 2.3219
Isotropic polarizability alpha (Bohr^3): 79.64
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.2808
Electronic spatial extent r2 (Bohr^2): 1317.7795
Zero-point vibrational energy (Hartree): 0.169812
Internal energy at 0 K (Hartree): -403.055511
Internal energy at 298.15 K (Hartree): -403.046599
Enthalpy at 298.15 K (Hartree): -403.045655
Free energy at 298.15 K (Hartree): -403.088884
Heat capacity at 298.15 K (cal/mol K): 34.056
Atomization energy at 0 K (kcal/mol): -1867.8834499761
Atomization energy at 298.15 K (kcal/mol): -1880.0665372111
Atomization enthalpy at 298.15 K (kcal/mol): -1891.328441234
Atomization free energy at 298.15 K (kcal/mol): -1732.576821851