Molecule SMILES: CC1CN2CC2C11CO1
Rotational constants A, B, C (GHz): 2.31167, 1.74346, 1.31709
Dipole moment mu (Debye): 2.4825
Isotropic polarizability alpha (Bohr^3): 77.6
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 1054.3293
Zero-point vibrational energy (Hartree): 0.171669
Internal energy at 0 K (Hartree): -403.107574
Internal energy at 298.15 K (Hartree): -403.099512
Enthalpy at 298.15 K (Hartree): -403.098568
Free energy at 298.15 K (Hartree): -403.139974
Heat capacity at 298.15 K (cal/mol K): 31.84
Atomization energy at 0 K (kcal/mol): -1900.553451043
Atomization energy at 298.15 K (kcal/mol): -1913.2699209281
Atomization enthalpy at 298.15 K (kcal/mol): -1924.531824951
Atomization free energy at 298.15 K (kcal/mol): -1764.636256661