Molecule SMILES: C1C2OC3CC=CC1C23
Rotational constants A, B, C (GHz): 2.67362, 2.09649, 1.47608
Dipole moment mu (Debye): 1.5742
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 932.0788
Zero-point vibrational energy (Hartree): 0.162581
Internal energy at 0 K (Hartree): -385.873965
Internal energy at 298.15 K (Hartree): -385.867339
Enthalpy at 298.15 K (Hartree): -385.866395
Free energy at 298.15 K (Hartree): -385.904767
Heat capacity at 298.15 K (cal/mol K): 27.723
Atomization energy at 0 K (kcal/mol): -1902.90849232
Atomization energy at 298.15 K (kcal/mol): -1915.638139894
Atomization enthalpy at 298.15 K (kcal/mol): -1926.307047912
Atomization free energy at 298.15 K (kcal/mol): -1772.982126361