Molecule SMILES: CC1CC(CCO)C1=O
Rotational constants A, B, C (GHz): 3.54585, 0.82168, 0.72973
Dipole moment mu (Debye): 1.981
Isotropic polarizability alpha (Bohr^3): 79.84
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1608.4501
Zero-point vibrational energy (Hartree): 0.180497
Internal energy at 0 K (Hartree): -424.236478
Internal energy at 298.15 K (Hartree): -424.226235
Enthalpy at 298.15 K (Hartree): -424.225291
Free energy at 298.15 K (Hartree): -424.272477
Heat capacity at 298.15 K (cal/mol K): 36.473
Atomization energy at 0 K (kcal/mol): -1993.37018976
Atomization energy at 298.15 K (kcal/mol): -2005.6066152601
Atomization enthalpy at 298.15 K (kcal/mol): -2017.4615152881
Atomization free energy at 298.15 K (kcal/mol): -1853.0780026301