Molecule SMILES: CCC1(O)C(C)CC1=O
Rotational constants A, B, C (GHz): 1.90626, 1.54403, 1.15828
Dipole moment mu (Debye): 2.1646
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1205.091
Zero-point vibrational energy (Hartree): 0.179589
Internal energy at 0 K (Hartree): -424.2421
Internal energy at 298.15 K (Hartree): -424.231865
Enthalpy at 298.15 K (Hartree): -424.230921
Free energy at 298.15 K (Hartree): -424.276872
Heat capacity at 298.15 K (cal/mol K): 37.76
Atomization energy at 0 K (kcal/mol): -1996.8980453581
Atomization energy at 298.15 K (kcal/mol): -2009.1394909301
Atomization enthalpy at 298.15 K (kcal/mol): -2020.994390958
Atomization free energy at 298.15 K (kcal/mol): -1855.8359046851