Molecule SMILES: CC1=C2CC3N(C1)C23C
Rotational constants A, B, C (GHz): 3.01352, 1.53589, 1.37642
Dipole moment mu (Debye): 1.0149
Isotropic polarizability alpha (Bohr^3): 86.96
HOMO energy (Hartree): -0.1982
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.1617
Electronic spatial extent r2 (Bohr^2): 1055.2971
Zero-point vibrational energy (Hartree): 0.169901
Internal energy at 0 K (Hartree): -365.903255
Internal energy at 298.15 K (Hartree): -365.894918
Enthalpy at 298.15 K (Hartree): -365.893974
Free energy at 298.15 K (Hartree): -365.935612
Heat capacity at 298.15 K (cal/mol K): 32.754
Atomization energy at 0 K (kcal/mol): -1909.017292435
Atomization energy at 298.15 K (kcal/mol): -1921.5618248541
Atomization enthalpy at 298.15 K (kcal/mol): -1932.823728877
Atomization free energy at 298.15 K (kcal/mol): -1773.3291388381