Molecule SMILES: CC1(CC(=O)C=C1)C#N
Rotational constants A, B, C (GHz): 3.08589, 1.15265, 1.11693
Dipole moment mu (Debye): 3.3119
Isotropic polarizability alpha (Bohr^3): 75.86
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.0688
HOMO-LUMO gap (Hartree): 0.1904
Electronic spatial extent r2 (Bohr^2): 1145.4881
Zero-point vibrational energy (Hartree): 0.124057
Internal energy at 0 K (Hartree): -400.800269
Internal energy at 298.15 K (Hartree): -400.791993
Enthalpy at 298.15 K (Hartree): -400.791049
Free energy at 298.15 K (Hartree): -400.83349
Heat capacity at 298.15 K (cal/mol K): 30.735
Atomization energy at 0 K (kcal/mol): -1708.4020376261
Atomization energy at 298.15 K (kcal/mol): -1717.430009609
Atomization enthalpy at 298.15 K (kcal/mol): -1726.319929612
Atomization free energy at 298.15 K (kcal/mol): -1599.741951677