Molecule SMILES: OC12C3CC1C1(CN1)C23
Rotational constants A, B, C (GHz): 3.07515, 1.54886, 1.29766
Dipole moment mu (Debye): 2.8034
Isotropic polarizability alpha (Bohr^3): 75.87
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 1017.2778
Zero-point vibrational energy (Hartree): 0.148486
Internal energy at 0 K (Hartree): -401.852826
Internal energy at 298.15 K (Hartree): -401.845498
Enthalpy at 298.15 K (Hartree): -401.844554
Free energy at 298.15 K (Hartree): -401.884191
Heat capacity at 298.15 K (cal/mol K): 30.108
Atomization energy at 0 K (kcal/mol): -1741.0394082251
Atomization energy at 298.15 K (kcal/mol): -1752.4393642281
Atomization enthalpy at 298.15 K (kcal/mol): -1762.515276241
Atomization free energy at 298.15 K (kcal/mol): -1617.8437038001