Molecule SMILES: COC1OCC=CC1C
Rotational constants A, B, C (GHz): 2.50045, 1.44789, 1.04871
Dipole moment mu (Debye): 1.423
Isotropic polarizability alpha (Bohr^3): 80.99
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1215.9967
Zero-point vibrational energy (Hartree): 0.182292
Internal energy at 0 K (Hartree): -424.230144
Internal energy at 298.15 K (Hartree): -424.220937
Enthalpy at 298.15 K (Hartree): -424.219992
Free energy at 298.15 K (Hartree): -424.26396
Heat capacity at 298.15 K (cal/mol K): 34.389
Atomization energy at 0 K (kcal/mol): -1989.3955477541
Atomization energy at 298.15 K (kcal/mol): -2002.282072578
Atomization enthalpy at 298.15 K (kcal/mol): -2014.136345097
Atomization free energy at 298.15 K (kcal/mol): -1847.733508477