Molecule SMILES: O=CC12CC3NC3C1N2
Rotational constants A, B, C (GHz): 3.76303, 1.34764, 1.15702
Dipole moment mu (Debye): 4.0921
Isotropic polarizability alpha (Bohr^3): 72.35
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1053.4582
Zero-point vibrational energy (Hartree): 0.138012
Internal energy at 0 K (Hartree): -417.976347
Internal energy at 298.15 K (Hartree): -417.969204
Enthalpy at 298.15 K (Hartree): -417.96826
Free energy at 298.15 K (Hartree): -418.00791
Heat capacity at 298.15 K (cal/mol K): 28.3
Atomization energy at 0 K (kcal/mol): -1669.94577607
Atomization energy at 298.15 K (kcal/mol): -1680.572640985
Atomization enthalpy at 298.15 K (kcal/mol): -1690.055556993
Atomization free energy at 298.15 K (kcal/mol): -1553.251692394