Molecule SMILES: O=C1NC2C3C=CN1C23
Rotational constants A, B, C (GHz): 3.28025, 2.01071, 1.58426
Dipole moment mu (Debye): 4.3131
Isotropic polarizability alpha (Bohr^3): 67.94
HOMO energy (Hartree): -0.212
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 831.9927
Zero-point vibrational energy (Hartree): 0.115548
Internal energy at 0 K (Hartree): -416.811958
Internal energy at 298.15 K (Hartree): -416.8057
Enthalpy at 298.15 K (Hartree): -416.804756
Free energy at 298.15 K (Hartree): -416.842379
Heat capacity at 298.15 K (cal/mol K): 25.698
Atomization energy at 0 K (kcal/mol): -1567.132818983
Atomization energy at 298.15 K (kcal/mol): -1576.537923875
Atomization enthalpy at 298.15 K (kcal/mol): -1584.834847873
Atomization free energy at 298.15 K (kcal/mol): -1463.093081801