Molecule SMILES: CC12CC3C1N3C(=O)N2
Rotational constants A, B, C (GHz): 3.013, 1.74783, 1.39642
Dipole moment mu (Debye): 5.1181
Isotropic polarizability alpha (Bohr^3): 71.34
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 951.4666
Zero-point vibrational energy (Hartree): 0.137558
Internal energy at 0 K (Hartree): -418.008142
Internal energy at 298.15 K (Hartree): -418.001065
Enthalpy at 298.15 K (Hartree): -418.000121
Free energy at 298.15 K (Hartree): -418.039273
Heat capacity at 298.15 K (cal/mol K): 28.713
Atomization energy at 0 K (kcal/mol): -1689.8974247251
Atomization energy at 298.15 K (kcal/mol): -1700.5657052341
Atomization enthalpy at 298.15 K (kcal/mol): -1710.048621242
Atomization free energy at 298.15 K (kcal/mol): -1572.932257161