Molecule SMILES: O=C1C2C3C4C1C2CN34
Rotational constants A, B, C (GHz): 4.01513, 1.6951, 1.60615
Dipole moment mu (Debye): 2.0956
Isotropic polarizability alpha (Bohr^3): 70.84
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 851.8476
Zero-point vibrational energy (Hartree): 0.128085
Internal energy at 0 K (Hartree): -400.737499
Internal energy at 298.15 K (Hartree): -400.73179
Enthalpy at 298.15 K (Hartree): -400.730845
Free energy at 298.15 K (Hartree): -400.767452
Heat capacity at 298.15 K (cal/mol K): 24.229
Atomization energy at 0 K (kcal/mol): -1669.0132976961
Atomization energy at 298.15 K (kcal/mol): -1679.6520852821
Atomization enthalpy at 298.15 K (kcal/mol): -1688.541377776
Atomization free energy at 298.15 K (kcal/mol): -1558.302512335