Molecule SMILES: OC1CCC2(O)CC2C1
Rotational constants A, B, C (GHz): 3.18476, 1.18885, 1.02221
Dipole moment mu (Debye): 2.0256
Isotropic polarizability alpha (Bohr^3): 77.83
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.3219
Electronic spatial extent r2 (Bohr^2): 1223.9093
Zero-point vibrational energy (Hartree): 0.183425
Internal energy at 0 K (Hartree): -424.225147
Internal energy at 298.15 K (Hartree): -424.216532
Enthalpy at 298.15 K (Hartree): -424.215588
Free energy at 298.15 K (Hartree): -424.257804
Heat capacity at 298.15 K (cal/mol K): 34.719
Atomization energy at 0 K (kcal/mol): -1986.259885281
Atomization energy at 298.15 K (kcal/mol): -1999.5178954331
Atomization enthalpy at 298.15 K (kcal/mol): -2011.372795461
Atomization free energy at 298.15 K (kcal/mol): -1843.870563073