Molecule SMILES: CC(O)C1(C)CCC1=O
Rotational constants A, B, C (GHz): 2.1069, 1.43421, 1.35752
Dipole moment mu (Debye): 2.0498
Isotropic polarizability alpha (Bohr^3): 78.21
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1136.5583
Zero-point vibrational energy (Hartree): 0.180138
Internal energy at 0 K (Hartree): -424.242055
Internal energy at 298.15 K (Hartree): -424.232139
Enthalpy at 298.15 K (Hartree): -424.231195
Free energy at 298.15 K (Hartree): -424.27673
Heat capacity at 298.15 K (cal/mol K): 37.234
Atomization energy at 0 K (kcal/mol): -1996.8698074531
Atomization energy at 298.15 K (kcal/mol): -2009.3114283961
Atomization enthalpy at 298.15 K (kcal/mol): -2021.166328424
Atomization free energy at 298.15 K (kcal/mol): -1855.746798407