Molecule SMILES: CC1CC2(CCCC2)O1
Rotational constants A, B, C (GHz): 3.7032, 1.06941, 1.0255
Dipole moment mu (Debye): 1.4054
Isotropic polarizability alpha (Bohr^3): 85.45
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.3168
Electronic spatial extent r2 (Bohr^2): 1318.2968
Zero-point vibrational energy (Hartree): 0.206689
Internal energy at 0 K (Hartree): -388.305313
Internal energy at 298.15 K (Hartree): -388.296394
Enthalpy at 298.15 K (Hartree): -388.29545
Free energy at 298.15 K (Hartree): -388.339529
Heat capacity at 298.15 K (cal/mol K): 34.459
Atomization energy at 0 K (kcal/mol): -2172.8980046241
Atomization energy at 298.15 K (kcal/mol): -2187.7429850371
Atomization enthalpy at 298.15 K (kcal/mol): -2200.783877075
Atomization free energy at 298.15 K (kcal/mol): -2018.3720308471