Molecule SMILES: O=CC1CC=CC11CO1
Rotational constants A, B, C (GHz): 2.20264, 1.71817, 1.09815
Dipole moment mu (Debye): 3.1642
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1094.1259
Zero-point vibrational energy (Hartree): 0.135064
Internal energy at 0 K (Hartree): -421.823053
Internal energy at 298.15 K (Hartree): -421.814955
Enthalpy at 298.15 K (Hartree): -421.814011
Free energy at 298.15 K (Hartree): -421.856903
Heat capacity at 298.15 K (cal/mol K): 29.892
Atomization energy at 0 K (kcal/mol): -1734.6275212631
Atomization energy at 298.15 K (kcal/mol): -1744.6557425921
Atomization enthalpy at 298.15 K (kcal/mol): -1754.1386586
Atomization free energy at 298.15 K (kcal/mol): -1619.7287408361