Molecule SMILES: COC(=O)CC1CCC1
Rotational constants A, B, C (GHz): 4.95134, 0.74606, 0.69699
Dipole moment mu (Debye): 1.4805
Isotropic polarizability alpha (Bohr^3): 79.8
HOMO energy (Hartree): -0.2669
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2855
Electronic spatial extent r2 (Bohr^2): 1681.9622
Zero-point vibrational energy (Hartree): 0.181597
Internal energy at 0 K (Hartree): -424.254309
Internal energy at 298.15 K (Hartree): -424.244478
Enthalpy at 298.15 K (Hartree): -424.243534
Free energy at 298.15 K (Hartree): -424.290812
Heat capacity at 298.15 K (cal/mol K): 34.681
Atomization energy at 0 K (kcal/mol): -2004.559302739
Atomization energy at 298.15 K (kcal/mol): -2017.054261947
Atomization enthalpy at 298.15 K (kcal/mol): -2028.909161975
Atomization free energy at 298.15 K (kcal/mol): -1864.583380145