Molecule SMILES: C1CN1C1C2C3NC3C12
Rotational constants A, B, C (GHz): 3.56598, 1.42932, 1.2401
Dipole moment mu (Debye): 2.2496
Isotropic polarizability alpha (Bohr^3): 79.14
HOMO energy (Hartree): -0.2054
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1056.5603
Zero-point vibrational energy (Hartree): 0.15988
Internal energy at 0 K (Hartree): -381.926202
Internal energy at 298.15 K (Hartree): -381.918738
Enthalpy at 298.15 K (Hartree): -381.917794
Free energy at 298.15 K (Hartree): -381.95816
Heat capacity at 298.15 K (cal/mol K): 30.104
Atomization energy at 0 K (kcal/mol): -1774.812570114
Atomization energy at 298.15 K (kcal/mol): -1787.0157376371
Atomization enthalpy at 298.15 K (kcal/mol): -1797.684645655
Atomization free energy at 298.15 K (kcal/mol): -1645.2514143931