Molecule SMILES: C1C(CC1=O)C#N
Rotational constants A, B, C (GHz): 8.74402, 1.55131, 1.43631
Dipole moment mu (Debye): 2.2107
Isotropic polarizability alpha (Bohr^3): 55.56
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): -0.0438
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 791.5046
Zero-point vibrational energy (Hartree): 0.089595
Internal energy at 0 K (Hartree): -323.398064
Internal energy at 298.15 K (Hartree): -323.391666
Enthalpy at 298.15 K (Hartree): -323.390722
Free energy at 298.15 K (Hartree): -323.428819
Heat capacity at 298.15 K (cal/mol K): 22.736
Atomization energy at 0 K (kcal/mol): -1264.053502091
Atomization energy at 298.15 K (kcal/mol): -1270.704469982
Atomization enthalpy at 298.15 K (kcal/mol): -1277.223660983
Atomization free energy at 298.15 K (kcal/mol): -1185.47117753