Molecule SMILES: CC1CN1CC1(C)CO1
Rotational constants A, B, C (GHz): 3.30772, 0.89992, 0.87528
Dipole moment mu (Debye): 1.9917
Isotropic polarizability alpha (Bohr^3): 82.8
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 1472.9978
Zero-point vibrational energy (Hartree): 0.191941
Internal energy at 0 K (Hartree): -404.300569
Internal energy at 298.15 K (Hartree): -404.29064
Enthalpy at 298.15 K (Hartree): -404.289696
Free energy at 298.15 K (Hartree): -404.335941
Heat capacity at 298.15 K (cal/mol K): 36.697
Atomization energy at 0 K (kcal/mol): -2021.316930584
Atomization energy at 298.15 K (kcal/mol): -2034.6389466541
Atomization enthalpy at 298.15 K (kcal/mol): -2047.086842687
Atomization free energy at 298.15 K (kcal/mol): -1873.893731178