Molecule SMILES: CC1C2N3CC2(CO)C13
Rotational constants A, B, C (GHz): 2.56061, 1.56516, 1.11357
Dipole moment mu (Debye): 2.9288
Isotropic polarizability alpha (Bohr^3): 79.86
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.286
Electronic spatial extent r2 (Bohr^2): 1144.7234
Zero-point vibrational energy (Hartree): 0.170488
Internal energy at 0 K (Hartree): -403.044088
Internal energy at 298.15 K (Hartree): -403.035568
Enthalpy at 298.15 K (Hartree): -403.034624
Free energy at 298.15 K (Hartree): -403.077154
Heat capacity at 298.15 K (cal/mol K): 32.774
Atomization energy at 0 K (kcal/mol): -1860.715414669
Atomization energy at 298.15 K (kcal/mol): -1873.1444854321
Atomization enthalpy at 298.15 K (kcal/mol): -1884.406389455
Atomization free energy at 298.15 K (kcal/mol): -1725.216141281