Molecule SMILES: CC1C=C(C=O)C2OC12
Rotational constants A, B, C (GHz): 3.60525, 1.18858, 0.98617
Dipole moment mu (Debye): 4.0958
Isotropic polarizability alpha (Bohr^3): 76.75
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.0658
HOMO-LUMO gap (Hartree): 0.1882
Electronic spatial extent r2 (Bohr^2): 1197.8905
Zero-point vibrational energy (Hartree): 0.135382
Internal energy at 0 K (Hartree): -421.829368
Internal energy at 298.15 K (Hartree): -421.821337
Enthalpy at 298.15 K (Hartree): -421.820392
Free energy at 298.15 K (Hartree): -421.862109
Heat capacity at 298.15 K (cal/mol K): 30.026
Atomization energy at 0 K (kcal/mol): -1738.5902405981
Atomization energy at 298.15 K (kcal/mol): -1748.6605050301
Atomization enthalpy at 298.15 K (kcal/mol): -1758.1427935291
Atomization free energy at 298.15 K (kcal/mol): -1622.99555269