Molecule SMILES: O=CC1OC2CC2C=C1
Rotational constants A, B, C (GHz): 3.21959, 1.31595, 1.1559
Dipole moment mu (Debye): 2.9808
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): -0.0334
HOMO-LUMO gap (Hartree): 0.1957
Electronic spatial extent r2 (Bohr^2): 1089.1781
Zero-point vibrational energy (Hartree): 0.135579
Internal energy at 0 K (Hartree): -421.814129
Internal energy at 298.15 K (Hartree): -421.806278
Enthalpy at 298.15 K (Hartree): -421.805334
Free energy at 298.15 K (Hartree): -421.847232
Heat capacity at 298.15 K (cal/mol K): 29.574
Atomization energy at 0 K (kcal/mol): -1729.027630947
Atomization energy at 298.15 K (kcal/mol): -1739.210846999
Atomization enthalpy at 298.15 K (kcal/mol): -1748.693763007
Atomization free energy at 298.15 K (kcal/mol): -1613.660101297