Molecule SMILES: CN1CC1C#CC(N)=O
Rotational constants A, B, C (GHz): 3.98481, 0.73224, 0.65994
Dipole moment mu (Debye): 3.0682
Isotropic polarizability alpha (Bohr^3): 82.92
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1679.265
Zero-point vibrational energy (Hartree): 0.134224
Internal energy at 0 K (Hartree): -417.976639
Internal energy at 298.15 K (Hartree): -417.966603
Enthalpy at 298.15 K (Hartree): -417.965658
Free energy at 298.15 K (Hartree): -418.013443
Heat capacity at 298.15 K (cal/mol K): 34.46
Atomization energy at 0 K (kcal/mol): -1670.129008698
Atomization energy at 298.15 K (kcal/mol): -1678.9404900761
Atomization enthalpy at 298.15 K (kcal/mol): -1688.422778575
Atomization free energy at 298.15 K (kcal/mol): -1556.7236996911