Molecule SMILES: CC12C3C(CN13)OC2=N
Rotational constants A, B, C (GHz): 2.55233, 2.12987, 1.42908
Dipole moment mu (Debye): 2.7087
Isotropic polarizability alpha (Bohr^3): 73.17
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 927.7776
Zero-point vibrational energy (Hartree): 0.137537
Internal energy at 0 K (Hartree): -417.979604
Internal energy at 298.15 K (Hartree): -417.972468
Enthalpy at 298.15 K (Hartree): -417.971523
Free energy at 298.15 K (Hartree): -418.010871
Heat capacity at 298.15 K (cal/mol K): 28.519
Atomization energy at 0 K (kcal/mol): -1671.989572883
Atomization energy at 298.15 K (kcal/mol): -1682.6208303611
Atomization enthalpy at 298.15 K (kcal/mol): -1692.10311886
Atomization free energy at 298.15 K (kcal/mol): -1555.1097465431