Molecule SMILES: CC12OCC1C(=O)C=C2
Rotational constants A, B, C (GHz): 2.86076, 1.55284, 1.3
Dipole moment mu (Debye): 2.4007
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0555
HOMO-LUMO gap (Hartree): 0.1883
Electronic spatial extent r2 (Bohr^2): 1015.9985
Zero-point vibrational energy (Hartree): 0.136115
Internal energy at 0 K (Hartree): -421.845264
Internal energy at 298.15 K (Hartree): -421.837553
Enthalpy at 298.15 K (Hartree): -421.836609
Free energy at 298.15 K (Hartree): -421.877397
Heat capacity at 298.15 K (cal/mol K): 29.618
Atomization energy at 0 K (kcal/mol): -1748.5651236621
Atomization energy at 298.15 K (kcal/mol): -1758.8361909741
Atomization enthalpy at 298.15 K (kcal/mol): -1768.319106982
Atomization free energy at 298.15 K (kcal/mol): -1632.5889102821