Molecule SMILES: CC1C(CC1=O)C#N
Rotational constants A, B, C (GHz): 3.70281, 1.46265, 1.13436
Dipole moment mu (Debye): 2.0891
Isotropic polarizability alpha (Bohr^3): 66.7
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): -0.0405
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1013.269
Zero-point vibrational energy (Hartree): 0.117663
Internal energy at 0 K (Hartree): -362.690879
Internal energy at 298.15 K (Hartree): -362.682934
Enthalpy at 298.15 K (Hartree): -362.68199
Free energy at 298.15 K (Hartree): -362.723611
Heat capacity at 298.15 K (cal/mol K): 28.312
Atomization energy at 0 K (kcal/mol): -1543.606879064
Atomization energy at 298.15 K (kcal/mol): -1551.9533762731
Atomization enthalpy at 298.15 K (kcal/mol): -1560.25092778
Atomization free energy at 298.15 K (kcal/mol): -1443.7670596191