Molecule SMILES: OCCCC1CC2CC12
Rotational constants A, B, C (GHz): 4.93444, 0.64014, 0.61608
Dipole moment mu (Debye): 1.2193
Isotropic polarizability alpha (Bohr^3): 86
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3316
Electronic spatial extent r2 (Bohr^2): 1868.3219
Zero-point vibrational energy (Hartree): 0.205914
Internal energy at 0 K (Hartree): -388.255916
Internal energy at 298.15 K (Hartree): -388.246316
Enthalpy at 298.15 K (Hartree): -388.245372
Free energy at 298.15 K (Hartree): -388.291157
Heat capacity at 298.15 K (cal/mol K): 35.839
Atomization energy at 0 K (kcal/mol): -2141.9009425511
Atomization energy at 298.15 K (kcal/mol): -2156.318589335
Atomization enthalpy at 298.15 K (kcal/mol): -2169.359481373
Atomization free energy at 298.15 K (kcal/mol): -1988.0181654991