Molecule SMILES: CC1COC2(C)CC12O
Rotational constants A, B, C (GHz): 2.42803, 1.62307, 1.19601
Dipole moment mu (Debye): 2.1383
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.289
Electronic spatial extent r2 (Bohr^2): 1124.9367
Zero-point vibrational energy (Hartree): 0.181062
Internal energy at 0 K (Hartree): -424.221782
Internal energy at 298.15 K (Hartree): -424.212467
Enthalpy at 298.15 K (Hartree): -424.211523
Free energy at 298.15 K (Hartree): -424.255032
Heat capacity at 298.15 K (cal/mol K): 36.119
Atomization energy at 0 K (kcal/mol): -1984.1483174961
Atomization energy at 298.15 K (kcal/mol): -1996.967071348
Atomization enthalpy at 298.15 K (kcal/mol): -2008.821971376
Atomization free energy at 298.15 K (kcal/mol): -1842.1311081251