Molecule SMILES: O=C1CC2CC1OC2=O
Rotational constants A, B, C (GHz): 3.14705, 1.48169, 1.4639
Dipole moment mu (Debye): 3.9494
Isotropic polarizability alpha (Bohr^3): 64.27
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): -0.0419
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 935.144
Zero-point vibrational energy (Hartree): 0.114554
Internal energy at 0 K (Hartree): -457.825988
Internal energy at 298.15 K (Hartree): -457.819395
Enthalpy at 298.15 K (Hartree): -457.818451
Free energy at 298.15 K (Hartree): -457.857105
Heat capacity at 298.15 K (cal/mol K): 26.033
Atomization energy at 0 K (kcal/mol): -1600.1360273291
Atomization energy at 298.15 K (kcal/mol): -1609.330916706
Atomization enthalpy at 298.15 K (kcal/mol): -1617.627840704
Atomization free energy at 298.15 K (kcal/mol): -1496.637202905