Molecule SMILES: CC(C)CC1OC1C=O
Rotational constants A, B, C (GHz): 3.42919, 0.75177, 0.67709
Dipole moment mu (Debye): 2.7841
Isotropic polarizability alpha (Bohr^3): 81.12
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1714.3494
Zero-point vibrational energy (Hartree): 0.17921
Internal energy at 0 K (Hartree): -424.220847
Internal energy at 298.15 K (Hartree): -424.210559
Enthalpy at 298.15 K (Hartree): -424.209615
Free energy at 298.15 K (Hartree): -424.257452
Heat capacity at 298.15 K (cal/mol K): 36.674
Atomization energy at 0 K (kcal/mol): -1983.5615965811
Atomization energy at 298.15 K (kcal/mol): -1995.7697841761
Atomization enthalpy at 298.15 K (kcal/mol): -2007.624684204
Atomization free energy at 298.15 K (kcal/mol): -1843.6496799051