Molecule SMILES: O=CN1C2C3N4C3C1C24
Rotational constants A, B, C (GHz): 4.4379, 1.44367, 1.39183
Dipole moment mu (Debye): 2.3801
Isotropic polarizability alpha (Bohr^3): 68.12
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 922.1169
Zero-point vibrational energy (Hartree): 0.114363
Internal energy at 0 K (Hartree): -416.726102
Internal energy at 298.15 K (Hartree): -416.71989
Enthalpy at 298.15 K (Hartree): -416.718945
Free energy at 298.15 K (Hartree): -416.757033
Heat capacity at 298.15 K (cal/mol K): 24.495
Atomization energy at 0 K (kcal/mol): -1513.2574062791
Atomization energy at 298.15 K (kcal/mol): -1522.6913765851
Atomization enthalpy at 298.15 K (kcal/mol): -1530.987673074
Atomization free energy at 298.15 K (kcal/mol): -1409.537698687