Molecule SMILES: CC1(CN1CC#N)C=O
Rotational constants A, B, C (GHz): 4.35362, 0.82053, 0.77908
Dipole moment mu (Debye): 2.8705
Isotropic polarizability alpha (Bohr^3): 75.08
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1446.6162
Zero-point vibrational energy (Hartree): 0.133457
Internal energy at 0 K (Hartree): -417.996366
Internal energy at 298.15 K (Hartree): -417.986945
Enthalpy at 298.15 K (Hartree): -417.986001
Free energy at 298.15 K (Hartree): -418.031319
Heat capacity at 298.15 K (cal/mol K): 33.175
Atomization energy at 0 K (kcal/mol): -1682.5078787411
Atomization energy at 298.15 K (kcal/mol): -1691.705278154
Atomization enthalpy at 298.15 K (kcal/mol): -1701.188194162
Atomization free energy at 298.15 K (kcal/mol): -1567.941050575