Molecule SMILES: CC1OCC=C1C1CC1
Rotational constants A, B, C (GHz): 2.90888, 1.23458, 0.95443
Dipole moment mu (Debye): 1.8204
Isotropic polarizability alpha (Bohr^3): 85.44
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 1290.4139
Zero-point vibrational energy (Hartree): 0.182539
Internal energy at 0 K (Hartree): -387.086392
Internal energy at 298.15 K (Hartree): -387.077428
Enthalpy at 298.15 K (Hartree): -387.076484
Free energy at 298.15 K (Hartree): -387.120851
Heat capacity at 298.15 K (cal/mol K): 33.56
Atomization energy at 0 K (kcal/mol): -2035.865726749
Atomization energy at 298.15 K (kcal/mol): -2048.905363769
Atomization enthalpy at 298.15 K (kcal/mol): -2060.760263797
Atomization free energy at 298.15 K (kcal/mol): -1894.863199431