Molecule SMILES: CCC1CC(CC=O)O1
Rotational constants A, B, C (GHz): 3.51389, 0.77484, 0.69069
Dipole moment mu (Debye): 3.6566
Isotropic polarizability alpha (Bohr^3): 80.34
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1675.6999
Zero-point vibrational energy (Hartree): 0.180377
Internal energy at 0 K (Hartree): -424.227235
Internal energy at 298.15 K (Hartree): -424.217287
Enthalpy at 298.15 K (Hartree): -424.216343
Free energy at 298.15 K (Hartree): -424.263741
Heat capacity at 298.15 K (cal/mol K): 35.12
Atomization energy at 0 K (kcal/mol): -1987.5701240731
Atomization energy at 298.15 K (kcal/mol): -1999.9916647281
Atomization enthalpy at 298.15 K (kcal/mol): -2011.846564756
Atomization free energy at 298.15 K (kcal/mol): -1847.5960840061