Molecule SMILES: CC12C3C4C1N2C(=O)N34
Rotational constants A, B, C (GHz): 3.11496, 1.84959, 1.52235
Dipole moment mu (Debye): 4.827
Isotropic polarizability alpha (Bohr^3): 67.18
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 885.0715
Zero-point vibrational energy (Hartree): 0.112947
Internal energy at 0 K (Hartree): -416.758892
Internal energy at 298.15 K (Hartree): -416.752208
Enthalpy at 298.15 K (Hartree): -416.751264
Free energy at 298.15 K (Hartree): -416.78986
Heat capacity at 298.15 K (cal/mol K): 26.484
Atomization energy at 0 K (kcal/mol): -1533.8334263891
Atomization energy at 298.15 K (kcal/mol): -1542.9712124471
Atomization enthalpy at 298.15 K (kcal/mol): -1551.268136445
Atomization free energy at 298.15 K (kcal/mol): -1430.13693663