Molecule SMILES: CCC1CC(OC)C1=O
Rotational constants A, B, C (GHz): 3.50861, 0.95388, 0.80668
Dipole moment mu (Debye): 2.0385
Isotropic polarizability alpha (Bohr^3): 80.42
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.1989
Electronic spatial extent r2 (Bohr^2): 1493.4324
Zero-point vibrational energy (Hartree): 0.180236
Internal energy at 0 K (Hartree): -424.227338
Internal energy at 298.15 K (Hartree): -424.217234
Enthalpy at 298.15 K (Hartree): -424.21629
Free energy at 298.15 K (Hartree): -424.262971
Heat capacity at 298.15 K (cal/mol K): 36.011
Atomization energy at 0 K (kcal/mol): -1987.6347575
Atomization energy at 298.15 K (kcal/mol): -1999.9584067511
Atomization enthalpy at 298.15 K (kcal/mol): -2011.8133067791
Atomization free energy at 298.15 K (kcal/mol): -1847.1129020761