Molecule SMILES: CC1CC2C(N12)C(N)=O
Rotational constants A, B, C (GHz): 3.43179, 1.02515, 0.99326
Dipole moment mu (Debye): 3.5559
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 1289.6217
Zero-point vibrational energy (Hartree): 0.159788
Internal energy at 0 K (Hartree): -419.20257
Internal energy at 298.15 K (Hartree): -419.193868
Enthalpy at 298.15 K (Hartree): -419.192923
Free energy at 298.15 K (Hartree): -419.235988
Heat capacity at 298.15 K (cal/mol K): 33.2
Atomization energy at 0 K (kcal/mol): -1811.560124663
Atomization energy at 298.15 K (kcal/mol): -1822.9858085351
Atomization enthalpy at 298.15 K (kcal/mol): -1833.6540890441
Atomization free energy at 298.15 K (kcal/mol): -1682.6591084101