Molecule SMILES: CC1OC2CC1C=C2
Rotational constants A, B, C (GHz): 3.40933, 2.24952, 2.07383
Dipole moment mu (Debye): 1.3903
Isotropic polarizability alpha (Bohr^3): 70.89
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 771.5924
Zero-point vibrational energy (Hartree): 0.156178
Internal energy at 0 K (Hartree): -347.806795
Internal energy at 298.15 K (Hartree): -347.800367
Enthalpy at 298.15 K (Hartree): -347.799423
Free energy at 298.15 K (Hartree): -347.83688
Heat capacity at 298.15 K (cal/mol K): 26.652
Atomization energy at 0 K (kcal/mol): -1764.6067637381
Atomization energy at 298.15 K (kcal/mol): -1776.571477841
Atomization enthalpy at 298.15 K (kcal/mol): -1786.648017363
Atomization free energy at 298.15 K (kcal/mol): -1643.357592231