Molecule SMILES: C1OC2CC3CC1C2C3
Rotational constants A, B, C (GHz): 2.77338, 1.94257, 1.69241
Dipole moment mu (Debye): 1.6554
Isotropic polarizability alpha (Bohr^3): 79.61
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 918.0218
Zero-point vibrational energy (Hartree): 0.188254
Internal energy at 0 K (Hartree): -387.125041
Internal energy at 298.15 K (Hartree): -387.11864
Enthalpy at 298.15 K (Hartree): -387.117696
Free energy at 298.15 K (Hartree): -387.155584
Heat capacity at 298.15 K (cal/mol K): 27.745
Atomization energy at 0 K (kcal/mol): -2060.1183220901
Atomization energy at 298.15 K (kcal/mol): -2074.7662646771
Atomization enthalpy at 298.15 K (kcal/mol): -2086.621164705
Atomization free energy at 298.15 K (kcal/mol): -1916.658469528