Molecule SMILES: COC1(C)CC1(O)C=O
Rotational constants A, B, C (GHz): 2.7671, 1.28036, 1.03218
Dipole moment mu (Debye): 3.4405
Isotropic polarizability alpha (Bohr^3): 73.73
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1204.1032
Zero-point vibrational energy (Hartree): 0.154978
Internal energy at 0 K (Hartree): -460.148004
Internal energy at 298.15 K (Hartree): -460.138007
Enthalpy at 298.15 K (Hartree): -460.137063
Free energy at 298.15 K (Hartree): -460.182469
Heat capacity at 298.15 K (cal/mol K): 36.658
Atomization energy at 0 K (kcal/mol): -1801.5187256451
Atomization energy at 298.15 K (kcal/mol): -1812.1317853621
Atomization enthalpy at 298.15 K (kcal/mol): -1822.8006933801
Atomization free energy at 298.15 K (kcal/mol): -1673.3788778091