Molecule SMILES: CC1C2OC(=O)C=CC12
Rotational constants A, B, C (GHz): 2.77101, 1.5245, 1.36363
Dipole moment mu (Debye): 4.8301
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.0472
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 1010.7291
Zero-point vibrational energy (Hartree): 0.136942
Internal energy at 0 K (Hartree): -421.857561
Internal energy at 298.15 K (Hartree): -421.849862
Enthalpy at 298.15 K (Hartree): -421.848917
Free energy at 298.15 K (Hartree): -421.889807
Heat capacity at 298.15 K (cal/mol K): 29.52
Atomization energy at 0 K (kcal/mol): -1756.281601835
Atomization energy at 298.15 K (kcal/mol): -1766.560199255
Atomization enthalpy at 298.15 K (kcal/mol): -1776.042487754
Atomization free energy at 298.15 K (kcal/mol): -1640.376296972