Molecule SMILES: CCC1CC2CC1C2O
Rotational constants A, B, C (GHz): 3.22492, 1.08266, 0.99476
Dipole moment mu (Debye): 1.4982
Isotropic polarizability alpha (Bohr^3): 84.83
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.3168
Electronic spatial extent r2 (Bohr^2): 1329.0351
Zero-point vibrational energy (Hartree): 0.20712
Internal energy at 0 K (Hartree): -388.280441
Internal energy at 298.15 K (Hartree): -388.271595
Enthalpy at 298.15 K (Hartree): -388.270651
Free energy at 298.15 K (Hartree): -388.313683
Heat capacity at 298.15 K (cal/mol K): 35.063
Atomization energy at 0 K (kcal/mol): -2157.2906007761
Atomization energy at 298.15 K (kcal/mol): -2172.1813893461
Atomization enthalpy at 298.15 K (kcal/mol): -2185.222281384
Atomization free energy at 298.15 K (kcal/mol): -2002.1534332331