Molecule SMILES: C1CC1(CCC=O)CO
Rotational constants A, B, C (GHz): 2.61858, 0.84738, 0.71265
Dipole moment mu (Debye): 3.2301
Isotropic polarizability alpha (Bohr^3): 79.98
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1612.3485
Zero-point vibrational energy (Hartree): 0.180369
Internal energy at 0 K (Hartree): -424.218702
Internal energy at 298.15 K (Hartree): -424.208532
Enthalpy at 298.15 K (Hartree): -424.207588
Free energy at 298.15 K (Hartree): -424.255133
Heat capacity at 298.15 K (cal/mol K): 36.469
Atomization energy at 0 K (kcal/mol): -1982.2155897761
Atomization energy at 298.15 K (kcal/mol): -1994.497823433
Atomization enthalpy at 298.15 K (kcal/mol): -2006.352723461
Atomization free energy at 298.15 K (kcal/mol): -1842.1944865341