Molecule SMILES: COC1(C)C(C)C1C=O
Rotational constants A, B, C (GHz): 1.8258, 1.37106, 1.12723
Dipole moment mu (Debye): 3.1387
Isotropic polarizability alpha (Bohr^3): 81.41
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1260.1911
Zero-point vibrational energy (Hartree): 0.178902
Internal energy at 0 K (Hartree): -424.219381
Internal energy at 298.15 K (Hartree): -424.208873
Enthalpy at 298.15 K (Hartree): -424.207929
Free energy at 298.15 K (Hartree): -424.2546
Heat capacity at 298.15 K (cal/mol K): 37.842
Atomization energy at 0 K (kcal/mol): -1982.6416683871
Atomization energy at 298.15 K (kcal/mol): -1994.711804002
Atomization enthalpy at 298.15 K (kcal/mol): -2006.56670403
Atomization free energy at 298.15 K (kcal/mol): -1841.8600242371