Molecule SMILES: COC(=O)CC1CC1
Rotational constants A, B, C (GHz): 5.99671, 0.9801, 0.93061
Dipole moment mu (Debye): 1.5127
Isotropic polarizability alpha (Bohr^3): 68.77
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2846
Electronic spatial extent r2 (Bohr^2): 1293.7007
Zero-point vibrational energy (Hartree): 0.152526
Internal energy at 0 K (Hartree): -384.96239
Internal energy at 298.15 K (Hartree): -384.953498
Enthalpy at 298.15 K (Hartree): -384.952554
Free energy at 298.15 K (Hartree): -384.997337
Heat capacity at 298.15 K (cal/mol K): 30.837
Atomization energy at 0 K (kcal/mol): -1725.5681738301
Atomization energy at 298.15 K (kcal/mol): -1735.986078248
Atomization enthalpy at 298.15 K (kcal/mol): -1746.06261777
Atomization free energy at 298.15 K (kcal/mol): -1607.1139274091