Molecule SMILES: CC12CC3C1N3C(=N)O2
Rotational constants A, B, C (GHz): 2.96233, 1.81819, 1.42333
Dipole moment mu (Debye): 4.4284
Isotropic polarizability alpha (Bohr^3): 72.94
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2841
Electronic spatial extent r2 (Bohr^2): 944.1196
Zero-point vibrational energy (Hartree): 0.137102
Internal energy at 0 K (Hartree): -417.98542
Internal energy at 298.15 K (Hartree): -417.978367
Enthalpy at 298.15 K (Hartree): -417.977423
Free energy at 298.15 K (Hartree): -418.016577
Heat capacity at 298.15 K (cal/mol K): 28.543
Atomization energy at 0 K (kcal/mol): -1675.639165227
Atomization energy at 298.15 K (kcal/mol): -1686.3225059521
Atomization enthalpy at 298.15 K (kcal/mol): -1695.80542196
Atomization free energy at 298.15 K (kcal/mol): -1558.690312897