Molecule SMILES: CC1(CN1)C1(C)CO1
Rotational constants A, B, C (GHz): 2.9935, 1.81463, 1.63457
Dipole moment mu (Debye): 2.3388
Isotropic polarizability alpha (Bohr^3): 70.67
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 915.6692
Zero-point vibrational energy (Hartree): 0.164082
Internal energy at 0 K (Hartree): -365.021552
Internal energy at 298.15 K (Hartree): -365.013057
Enthalpy at 298.15 K (Hartree): -365.012112
Free energy at 298.15 K (Hartree): -365.054182
Heat capacity at 298.15 K (cal/mol K): 32.127
Atomization energy at 0 K (kcal/mol): -1750.421922793
Atomization energy at 298.15 K (kcal/mol): -1761.977501028
Atomization enthalpy at 298.15 K (kcal/mol): -1772.646409046
Atomization free energy at 298.15 K (kcal/mol): -1623.776173886