Molecule SMILES: CC1(COCC=C1)C#N
Rotational constants A, B, C (GHz): 2.48342, 1.40515, 1.29899
Dipole moment mu (Debye): 4.7501
Isotropic polarizability alpha (Bohr^3): 78.03
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1088.4665
Zero-point vibrational energy (Hartree): 0.148157
Internal energy at 0 K (Hartree): -401.967595
Internal energy at 298.15 K (Hartree): -401.959175
Enthalpy at 298.15 K (Hartree): -401.958231
Free energy at 298.15 K (Hartree): -402.000446
Heat capacity at 298.15 K (cal/mol K): 31.867
Atomization energy at 0 K (kcal/mol): -1813.0579886461
Atomization energy at 298.15 K (kcal/mol): -1823.7727048211
Atomization enthalpy at 298.15 K (kcal/mol): -1833.848616834
Atomization free energy at 298.15 K (kcal/mol): -1690.794762595