Molecule SMILES: CC1C(=O)CC1(C)C#N
Rotational constants A, B, C (GHz): 2.53606, 1.23885, 1.10911
Dipole moment mu (Debye): 2.2094
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.0373
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1178.1837
Zero-point vibrational energy (Hartree): 0.145403
Internal energy at 0 K (Hartree): -401.980835
Internal energy at 298.15 K (Hartree): -401.971483
Enthalpy at 298.15 K (Hartree): -401.970539
Free energy at 298.15 K (Hartree): -402.01491
Heat capacity at 298.15 K (cal/mol K): 34.275
Atomization energy at 0 K (kcal/mol): -1821.3662078061
Atomization energy at 298.15 K (kcal/mol): -1831.496085593
Atomization enthalpy at 298.15 K (kcal/mol): -1841.571997606
Atomization free energy at 298.15 K (kcal/mol): -1699.871052771