Molecule SMILES: OC1CC2CC3NC3C12
Rotational constants A, B, C (GHz): 2.69459, 1.78669, 1.38335
Dipole moment mu (Debye): 2.943
Isotropic polarizability alpha (Bohr^3): 76.78
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.2985
Electronic spatial extent r2 (Bohr^2): 990.9922
Zero-point vibrational energy (Hartree): 0.174662
Internal energy at 0 K (Hartree): -403.124115
Internal energy at 298.15 K (Hartree): -403.116996
Enthalpy at 298.15 K (Hartree): -403.116052
Free energy at 298.15 K (Hartree): -403.15541
Heat capacity at 298.15 K (cal/mol K): 29.893
Atomization energy at 0 K (kcal/mol): -1910.9330774121
Atomization energy at 298.15 K (kcal/mol): -1924.241288284
Atomization enthalpy at 298.15 K (kcal/mol): -1935.503192307
Atomization free energy at 298.15 K (kcal/mol): -1774.3224855851