Molecule SMILES: OC1CC1C1=CON=N1
Rotational constants A, B, C (GHz): 3.98921, 1.15062, 0.96815
Dipole moment mu (Debye): 5.1657
Isotropic polarizability alpha (Bohr^3): 67.42
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1165.5988
Zero-point vibrational energy (Hartree): 0.112376
Internal energy at 0 K (Hartree): -453.898952
Internal energy at 298.15 K (Hartree): -453.891327
Enthalpy at 298.15 K (Hartree): -453.890382
Free energy at 298.15 K (Hartree): -453.931854
Heat capacity at 298.15 K (cal/mol K): 28.395
Atomization energy at 0 K (kcal/mol): -1485.0464841661
Atomization energy at 298.15 K (kcal/mol): -1493.5931567461
Atomization enthalpy at 298.15 K (kcal/mol): -1501.889453235
Atomization free energy at 298.15 K (kcal/mol): -1382.307573141