Molecule SMILES: OC1C2C(=O)C=CC12O
Rotational constants A, B, C (GHz): 2.51242, 1.56334, 1.35003
Dipole moment mu (Debye): 3.1304
Isotropic polarizability alpha (Bohr^3): 67.05
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0575
HOMO-LUMO gap (Hartree): 0.1861
Electronic spatial extent r2 (Bohr^2): 985.3656
Zero-point vibrational energy (Hartree): 0.111436
Internal energy at 0 K (Hartree): -457.760387
Internal energy at 298.15 K (Hartree): -457.752427
Enthalpy at 298.15 K (Hartree): -457.751483
Free energy at 298.15 K (Hartree): -457.792616
Heat capacity at 298.15 K (cal/mol K): 30.468
Atomization energy at 0 K (kcal/mol): -1558.9708094201
Atomization energy at 298.15 K (kcal/mol): -1567.307893994
Atomization enthalpy at 298.15 K (kcal/mol): -1575.604817992
Atomization free energy at 298.15 K (kcal/mol): -1456.169775004