Molecule SMILES: CC1CC(=O)C1(C)C#N
Rotational constants A, B, C (GHz): 1.87752, 1.62542, 1.18187
Dipole moment mu (Debye): 5.2283
Isotropic polarizability alpha (Bohr^3): 77.05
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): -0.0433
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1139.1454
Zero-point vibrational energy (Hartree): 0.145563
Internal energy at 0 K (Hartree): -401.978077
Internal energy at 298.15 K (Hartree): -401.968679
Enthalpy at 298.15 K (Hartree): -401.967734
Free energy at 298.15 K (Hartree): -402.012246
Heat capacity at 298.15 K (cal/mol K): 34.265
Atomization energy at 0 K (kcal/mol): -1819.6355379841
Atomization energy at 298.15 K (kcal/mol): -1829.736550357
Atomization enthalpy at 298.15 K (kcal/mol): -1839.811834861
Atomization free energy at 298.15 K (kcal/mol): -1698.199368795