Molecule SMILES: CC1(N)C(N)C1(O)C#N
Rotational constants A, B, C (GHz): 2.14461, 1.48392, 1.2022
Dipole moment mu (Debye): 6.5864
Isotropic polarizability alpha (Bohr^3): 73.99
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1120.675
Zero-point vibrational energy (Hartree): 0.146474
Internal energy at 0 K (Hartree): -435.248817
Internal energy at 298.15 K (Hartree): -435.238991
Enthalpy at 298.15 K (Hartree): -435.238047
Free energy at 298.15 K (Hartree): -435.282675
Heat capacity at 298.15 K (cal/mol K): 36.885
Atomization energy at 0 K (kcal/mol): -1691.976362042
Atomization energy at 298.15 K (kcal/mol): -1701.807545545
Atomization enthalpy at 298.15 K (kcal/mol): -1711.883457558
Atomization free energy at 298.15 K (kcal/mol): -1569.728823716