Molecule SMILES: OC1CC2(O)CCC1C2
Rotational constants A, B, C (GHz): 2.72078, 1.50026, 1.32533
Dipole moment mu (Debye): 1.4917
Isotropic polarizability alpha (Bohr^3): 76.56
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 1058.4886
Zero-point vibrational energy (Hartree): 0.184777
Internal energy at 0 K (Hartree): -424.245993
Internal energy at 298.15 K (Hartree): -424.237907
Enthalpy at 298.15 K (Hartree): -424.236963
Free energy at 298.15 K (Hartree): -424.277999
Heat capacity at 298.15 K (cal/mol K): 33.297
Atomization energy at 0 K (kcal/mol): -1999.3409378951
Atomization energy at 298.15 K (kcal/mol): -2012.9309003081
Atomization enthalpy at 298.15 K (kcal/mol): -2024.785800336
Atomization free energy at 298.15 K (kcal/mol): -1856.5431073281