Molecule SMILES: CC1C2COC1C=C2
Rotational constants A, B, C (GHz): 3.33248, 2.22723, 2.13602
Dipole moment mu (Debye): 1.4816
Isotropic polarizability alpha (Bohr^3): 70.75
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 768.9292
Zero-point vibrational energy (Hartree): 0.156234
Internal energy at 0 K (Hartree): -347.803327
Internal energy at 298.15 K (Hartree): -347.796815
Enthalpy at 298.15 K (Hartree): -347.795871
Free energy at 298.15 K (Hartree): -347.833498
Heat capacity at 298.15 K (cal/mol K): 26.72
Atomization energy at 0 K (kcal/mol): -1762.4305625261
Atomization energy at 298.15 K (kcal/mol): -1774.342565873
Atomization enthalpy at 298.15 K (kcal/mol): -1784.419105395
Atomization free energy at 298.15 K (kcal/mol): -1641.2353567931