Molecule SMILES: COCC1CC(C)C1O
Rotational constants A, B, C (GHz): 2.62311, 0.9393, 0.86715
Dipole moment mu (Debye): 1.385
Isotropic polarizability alpha (Bohr^3): 82.27
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0589
HOMO-LUMO gap (Hartree): 0.3108
Electronic spatial extent r2 (Bohr^2): 1503.9653
Zero-point vibrational energy (Hartree): 0.204111
Internal energy at 0 K (Hartree): -425.402025
Internal energy at 298.15 K (Hartree): -425.391542
Enthalpy at 298.15 K (Hartree): -425.390598
Free energy at 298.15 K (Hartree): -425.437917
Heat capacity at 298.15 K (cal/mol K): 38.082
Atomization energy at 0 K (kcal/mol): -2096.9098022691
Atomization energy at 298.15 K (kcal/mol): -2110.7727310971
Atomization enthalpy at 298.15 K (kcal/mol): -2123.813623135
Atomization free energy at 298.15 K (kcal/mol): -1943.1795099041