Molecule SMILES: CC1C2OC2C1C
Rotational constants A, B, C (GHz): 3.31714, 3.16337, 2.14271
Dipole moment mu (Debye): 1.7727
Isotropic polarizability alpha (Bohr^3): 63.15
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0931
HOMO-LUMO gap (Hartree): 0.3422
Electronic spatial extent r2 (Bohr^2): 692.4617
Zero-point vibrational energy (Hartree): 0.14783
Internal energy at 0 K (Hartree): -309.685045
Internal energy at 298.15 K (Hartree): -309.678039
Enthalpy at 298.15 K (Hartree): -309.677095
Free energy at 298.15 K (Hartree): -309.715562
Heat capacity at 298.15 K (cal/mol K): 26.607
Atomization energy at 0 K (kcal/mol): -1592.055593936
Atomization energy at 298.15 K (kcal/mol): -1602.768427584
Atomization enthalpy at 298.15 K (kcal/mol): -1612.25259861
Atomization free energy at 298.15 K (kcal/mol): -1480.204624722