Molecule SMILES: CC1CN2CC2(C)C1O
Rotational constants A, B, C (GHz): 2.56204, 1.42926, 1.24434
Dipole moment mu (Debye): 2.1675
Isotropic polarizability alpha (Bohr^3): 81.48
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0616
HOMO-LUMO gap (Hartree): 0.2838
Electronic spatial extent r2 (Bohr^2): 1152.6946
Zero-point vibrational energy (Hartree): 0.194175
Internal energy at 0 K (Hartree): -404.335037
Internal energy at 298.15 K (Hartree): -404.32587
Enthalpy at 298.15 K (Hartree): -404.324926
Free energy at 298.15 K (Hartree): -404.36832
Heat capacity at 298.15 K (cal/mol K): 35.926
Atomization energy at 0 K (kcal/mol): -2042.945910796
Atomization energy at 298.15 K (kcal/mol): -2056.7460887241
Atomization enthalpy at 298.15 K (kcal/mol): -2069.193984757
Atomization free energy at 298.15 K (kcal/mol): -1894.211845089