Molecule SMILES: OC1CC2C3OC12C=C3
Rotational constants A, B, C (GHz): 3.5285, 1.54942, 1.44
Dipole moment mu (Debye): 3.2511
Isotropic polarizability alpha (Bohr^3): 72.84
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 944.2601
Zero-point vibrational energy (Hartree): 0.135271
Internal energy at 0 K (Hartree): -421.676535
Internal energy at 298.15 K (Hartree): -421.669449
Enthalpy at 298.15 K (Hartree): -421.668505
Free energy at 298.15 K (Hartree): -421.707503
Heat capacity at 298.15 K (cal/mol K): 29.478
Atomization energy at 0 K (kcal/mol): -1642.6861576011
Atomization energy at 298.15 K (kcal/mol): -1653.349418038
Atomization enthalpy at 298.15 K (kcal/mol): -1662.832334046
Atomization free energy at 298.15 K (kcal/mol): -1525.978896236