Molecule SMILES: CC1C(=O)CC=C1C#N
Rotational constants A, B, C (GHz): 3.15999, 1.25264, 0.94127
Dipole moment mu (Debye): 2.5824
Isotropic polarizability alpha (Bohr^3): 77.38
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): -0.0556
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 1189.806
Zero-point vibrational energy (Hartree): 0.123817
Internal energy at 0 K (Hartree): -400.80389
Internal energy at 298.15 K (Hartree): -400.79546
Enthalpy at 298.15 K (Hartree): -400.794516
Free energy at 298.15 K (Hartree): -400.837458
Heat capacity at 298.15 K (cal/mol K): 30.659
Atomization energy at 0 K (kcal/mol): -1710.6742477151
Atomization energy at 298.15 K (kcal/mol): -1719.605583312
Atomization enthalpy at 298.15 K (kcal/mol): -1728.495503315
Atomization free energy at 298.15 K (kcal/mol): -1602.2319073891