Molecule SMILES: CC(C)(C)C1OC1C=O
Rotational constants A, B, C (GHz): 2.59783, 1.17618, 1.07878
Dipole moment mu (Debye): 3.3194
Isotropic polarizability alpha (Bohr^3): 79.71
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1256.7593
Zero-point vibrational energy (Hartree): 0.178465
Internal energy at 0 K (Hartree): -424.215802
Internal energy at 298.15 K (Hartree): -424.205585
Enthalpy at 298.15 K (Hartree): -424.204641
Free energy at 298.15 K (Hartree): -424.251012
Heat capacity at 298.15 K (cal/mol K): 37.534
Atomization energy at 0 K (kcal/mol): -1980.3958136761
Atomization energy at 298.15 K (kcal/mol): -1992.6485544101
Atomization enthalpy at 298.15 K (kcal/mol): -2004.503454438
Atomization free energy at 298.15 K (kcal/mol): -1839.6085219451