Molecule SMILES: C1CCC(C1)COC=O
Rotational constants A, B, C (GHz): 4.1955, 0.76422, 0.68346
Dipole moment mu (Debye): 4.188
Isotropic polarizability alpha (Bohr^3): 79.89
HOMO energy (Hartree): -0.2753
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.2866
Electronic spatial extent r2 (Bohr^2): 1650.5931
Zero-point vibrational energy (Hartree): 0.183244
Internal energy at 0 K (Hartree): -424.267779
Internal energy at 298.15 K (Hartree): -424.258429
Enthalpy at 298.15 K (Hartree): -424.257485
Free energy at 298.15 K (Hartree): -424.304433
Heat capacity at 298.15 K (cal/mol K): 33.059
Atomization energy at 0 K (kcal/mol): -2013.0118489691
Atomization energy at 298.15 K (kcal/mol): -2025.808640006
Atomization enthalpy at 298.15 K (kcal/mol): -2037.663540034
Atomization free energy at 298.15 K (kcal/mol): -1873.130680234