Molecule SMILES: OC1CN2CC2C11CO1
Rotational constants A, B, C (GHz): 2.46389, 1.74085, 1.3912
Dipole moment mu (Debye): 2.1311
Isotropic polarizability alpha (Bohr^3): 71.13
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0537
HOMO-LUMO gap (Hartree): 0.2846
Electronic spatial extent r2 (Bohr^2): 988.7737
Zero-point vibrational energy (Hartree): 0.148188
Internal energy at 0 K (Hartree): -439.034191
Internal energy at 298.15 K (Hartree): -439.026484
Enthalpy at 298.15 K (Hartree): -439.02554
Free energy at 298.15 K (Hartree): -439.066101
Heat capacity at 298.15 K (cal/mol K): 30.498
Atomization energy at 0 K (kcal/mol): -1718.1717252471
Atomization energy at 298.15 K (kcal/mol): -1729.33322783
Atomization enthalpy at 298.15 K (kcal/mol): -1739.409139843
Atomization free energy at 298.15 K (kcal/mol): -1595.0619895551