Molecule SMILES: C1CC1C1C2CC1O2
Rotational constants A, B, C (GHz): 5.15403, 1.45694, 1.3723
Dipole moment mu (Debye): 2.0851
Isotropic polarizability alpha (Bohr^3): 71.03
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3136
Electronic spatial extent r2 (Bohr^2): 952.5112
Zero-point vibrational energy (Hartree): 0.154502
Internal energy at 0 K (Hartree): -347.710107
Internal energy at 298.15 K (Hartree): -347.703237
Enthalpy at 298.15 K (Hartree): -347.702293
Free energy at 298.15 K (Hartree): -347.741494
Heat capacity at 298.15 K (cal/mol K): 27.027
Atomization energy at 0 K (kcal/mol): -1703.934173546
Atomization energy at 298.15 K (kcal/mol): -1715.6215286711
Atomization enthalpy at 298.15 K (kcal/mol): -1725.698068193
Atomization free energy at 298.15 K (kcal/mol): -1583.502018757