Molecule SMILES: CN=c1c(=O)occ[nH]1
Rotational constants A, B, C (GHz): 3.15446, 1.51141, 1.02829
Dipole moment mu (Debye): 3.8715
Isotropic polarizability alpha (Bohr^3): 74.81
HOMO energy (Hartree): -0.2082
LUMO energy (Hartree): -0.0478
HOMO-LUMO gap (Hartree): 0.1604
Electronic spatial extent r2 (Bohr^2): 1098.3068
Zero-point vibrational energy (Hartree): 0.112731
Internal energy at 0 K (Hartree): -453.979684
Internal energy at 298.15 K (Hartree): -453.971457
Enthalpy at 298.15 K (Hartree): -453.970512
Free energy at 298.15 K (Hartree): -454.013161
Heat capacity at 298.15 K (cal/mol K): 29.865
Atomization energy at 0 K (kcal/mol): -1535.706540754
Atomization energy at 298.15 K (kcal/mol): -1543.875452916
Atomization enthalpy at 298.15 K (kcal/mol): -1552.171749405
Atomization free energy at 298.15 K (kcal/mol): -1433.328447404