Molecule SMILES: CC1CCN=C(N1)C=O
Rotational constants A, B, C (GHz): 2.81913, 1.26477, 0.97124
Dipole moment mu (Debye): 3.0767
Isotropic polarizability alpha (Bohr^3): 79.48
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.0563
HOMO-LUMO gap (Hartree): 0.1718
Electronic spatial extent r2 (Bohr^2): 1241.356
Zero-point vibrational energy (Hartree): 0.160437
Internal energy at 0 K (Hartree): -419.244682
Internal energy at 298.15 K (Hartree): -419.236016
Enthalpy at 298.15 K (Hartree): -419.235072
Free energy at 298.15 K (Hartree): -419.278237
Heat capacity at 298.15 K (cal/mol K): 32.464
Atomization energy at 0 K (kcal/mol): -1837.9857836711
Atomization energy at 298.15 K (kcal/mol): -1849.4340578671
Atomization enthalpy at 298.15 K (kcal/mol): -1860.102965885
Atomization free energy at 298.15 K (kcal/mol): -1709.170736151