Molecule SMILES: CC1=CC2NC2C2CC12
Rotational constants A, B, C (GHz): 2.70862, 1.68414, 1.20644
Dipole moment mu (Debye): 1.3307
Isotropic polarizability alpha (Bohr^3): 85.11
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 1082.9328
Zero-point vibrational energy (Hartree): 0.173535
Internal energy at 0 K (Hartree): -365.99513
Internal energy at 298.15 K (Hartree): -365.987514
Enthalpy at 298.15 K (Hartree): -365.98657
Free energy at 298.15 K (Hartree): -366.026838
Heat capacity at 298.15 K (cal/mol K): 31.162
Atomization energy at 0 K (kcal/mol): -1966.66968181
Atomization energy at 298.15 K (kcal/mol): -1979.666648218
Atomization enthalpy at 298.15 K (kcal/mol): -1990.928552241
Atomization free energy at 298.15 K (kcal/mol): -1830.574274872