Molecule SMILES: CC1COCC=CC1C
Rotational constants A, B, C (GHz): 2.2079, 1.51981, 1.05216
Dipole moment mu (Debye): 1.2361
Isotropic polarizability alpha (Bohr^3): 87.52
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 1244.5692
Zero-point vibrational energy (Hartree): 0.206622
Internal energy at 0 K (Hartree): -388.293225
Internal energy at 298.15 K (Hartree): -388.283937
Enthalpy at 298.15 K (Hartree): -388.282993
Free energy at 298.15 K (Hartree): -388.327114
Heat capacity at 298.15 K (cal/mol K): 35.905
Atomization energy at 0 K (kcal/mol): -2165.3126758321
Atomization energy at 298.15 K (kcal/mol): -2179.926105424
Atomization enthalpy at 298.15 K (kcal/mol): -2192.966997462
Atomization free energy at 298.15 K (kcal/mol): -2010.581506612