Molecule SMILES: CC1(O)C2NC1C2C#N
Rotational constants A, B, C (GHz): 3.05025, 1.4866, 1.13698
Dipole moment mu (Debye): 3.8423
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2826
Electronic spatial extent r2 (Bohr^2): 1067.9549
Zero-point vibrational energy (Hartree): 0.135622
Internal energy at 0 K (Hartree): -417.943537
Internal energy at 298.15 K (Hartree): -417.935357
Enthalpy at 298.15 K (Hartree): -417.934413
Free energy at 298.15 K (Hartree): -417.975844
Heat capacity at 298.15 K (cal/mol K): 31.717
Atomization energy at 0 K (kcal/mol): -1649.35720578
Atomization energy at 298.15 K (kcal/mol): -1659.3333438621
Atomization enthalpy at 298.15 K (kcal/mol): -1668.81625987
Atomization free energy at 298.15 K (kcal/mol): -1533.1299888