Molecule SMILES: C1CC23CC4OC2C4C13
Rotational constants A, B, C (GHz): 3.59316, 1.69711, 1.59696
Dipole moment mu (Debye): 1.6895
Isotropic polarizability alpha (Bohr^3): 78.01
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3164
Electronic spatial extent r2 (Bohr^2): 912.7719
Zero-point vibrational energy (Hartree): 0.162283
Internal energy at 0 K (Hartree): -385.80997
Internal energy at 298.15 K (Hartree): -385.803825
Enthalpy at 298.15 K (Hartree): -385.802881
Free energy at 298.15 K (Hartree): -385.840024
Heat capacity at 298.15 K (cal/mol K): 27.102
Atomization energy at 0 K (kcal/mol): -1862.7510538651
Atomization energy at 298.15 K (kcal/mol): -1875.7825332681
Atomization enthalpy at 298.15 K (kcal/mol): -1886.451441286
Atomization free energy at 298.15 K (kcal/mol): -1732.3553111741