Molecule SMILES: CCC1OCC1(C)C=O
Rotational constants A, B, C (GHz): 2.72459, 1.07203, 0.99596
Dipole moment mu (Debye): 3.1727
Isotropic polarizability alpha (Bohr^3): 79.58
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1334.2939
Zero-point vibrational energy (Hartree): 0.179877
Internal energy at 0 K (Hartree): -424.223923
Internal energy at 298.15 K (Hartree): -424.213825
Enthalpy at 298.15 K (Hartree): -424.212881
Free energy at 298.15 K (Hartree): -424.259573
Heat capacity at 298.15 K (cal/mol K): 36.074
Atomization energy at 0 K (kcal/mol): -1985.4918142651
Atomization energy at 298.15 K (kcal/mol): -1997.81922857
Atomization enthalpy at 298.15 K (kcal/mol): -2009.674128598
Atomization free energy at 298.15 K (kcal/mol): -1844.980626494