Molecule SMILES: C1OC1C12CC1C1CC21
Rotational constants A, B, C (GHz): 4.22514, 1.17877, 1.10247
Dipole moment mu (Debye): 1.6683
Isotropic polarizability alpha (Bohr^3): 78.81
HOMO energy (Hartree): -0.2088
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.2808
Electronic spatial extent r2 (Bohr^2): 1152.5515
Zero-point vibrational energy (Hartree): 0.159359
Internal energy at 0 K (Hartree): -385.790611
Internal energy at 298.15 K (Hartree): -385.783026
Enthalpy at 298.15 K (Hartree): -385.782082
Free energy at 298.15 K (Hartree): -385.822833
Heat capacity at 298.15 K (cal/mol K): 30.357
Atomization energy at 0 K (kcal/mol): -1850.6031071341
Atomization energy at 298.15 K (kcal/mol): -1862.730973577
Atomization enthalpy at 298.15 K (kcal/mol): -1873.399881595
Atomization free energy at 298.15 K (kcal/mol): -1721.567803955