Molecule SMILES: CC12CN1CC1NC21C
Rotational constants A, B, C (GHz): 2.20626, 2.03227, 1.36917
Dipole moment mu (Debye): 2.3549
Isotropic polarizability alpha (Bohr^3): 81.57
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.2889
Electronic spatial extent r2 (Bohr^2): 1035.0788
Zero-point vibrational energy (Hartree): 0.183549
Internal energy at 0 K (Hartree): -383.232969
Internal energy at 298.15 K (Hartree): -383.224725
Enthalpy at 298.15 K (Hartree): -383.223781
Free energy at 298.15 K (Hartree): -383.264965
Heat capacity at 298.15 K (cal/mol K): 33.53
Atomization energy at 0 K (kcal/mol): -1966.9690036031
Atomization energy at 298.15 K (kcal/mol): -1980.459819594
Atomization enthalpy at 298.15 K (kcal/mol): -1992.314719622
Atomization free energy at 298.15 K (kcal/mol): -1824.0607314521