Molecule SMILES: CC1CC23NC4C2N1C34
Rotational constants A, B, C (GHz): 4.04804, 1.56064, 1.39643
Dipole moment mu (Debye): 1.4329
Isotropic polarizability alpha (Bohr^3): 78.67
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): 0.0616
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 975.3356
Zero-point vibrational energy (Hartree): 0.161461
Internal energy at 0 K (Hartree): -381.938021
Internal energy at 298.15 K (Hartree): -381.931244
Enthalpy at 298.15 K (Hartree): -381.9303
Free energy at 298.15 K (Hartree): -381.968781
Heat capacity at 298.15 K (cal/mol K): 28.554
Atomization energy at 0 K (kcal/mol): -1782.229098985
Atomization energy at 298.15 K (kcal/mol): -1794.8633651911
Atomization enthalpy at 298.15 K (kcal/mol): -1805.532273209
Atomization free energy at 298.15 K (kcal/mol): -1651.916187482