Molecule SMILES: O=C1NC23CC4C2NC134
Rotational constants A, B, C (GHz): 3.40344, 1.76113, 1.5198
Dipole moment mu (Debye): 3.9536
Isotropic polarizability alpha (Bohr^3): 70.58
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 873.0051
Zero-point vibrational energy (Hartree): 0.113921
Internal energy at 0 K (Hartree): -416.662246
Internal energy at 298.15 K (Hartree): -416.655917
Enthalpy at 298.15 K (Hartree): -416.654973
Free energy at 298.15 K (Hartree): -416.692749
Heat capacity at 298.15 K (cal/mol K): 25.99
Atomization energy at 0 K (kcal/mol): -1473.187191575
Atomization energy at 298.15 K (kcal/mol): -1482.5477433281
Atomization enthalpy at 298.15 K (kcal/mol): -1490.844667326
Atomization free energy at 298.15 K (kcal/mol): -1369.198910131