Molecule SMILES: CC1CC(C)(C#N)C1=O
Rotational constants A, B, C (GHz): 2.38054, 1.21547, 1.20611
Dipole moment mu (Debye): 5.1481
Isotropic polarizability alpha (Bohr^3): 77.41
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.0442
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 1185.7375
Zero-point vibrational energy (Hartree): 0.145645
Internal energy at 0 K (Hartree): -401.979722
Internal energy at 298.15 K (Hartree): -401.970198
Enthalpy at 298.15 K (Hartree): -401.969254
Free energy at 298.15 K (Hartree): -402.014365
Heat capacity at 298.15 K (cal/mol K): 34.178
Atomization energy at 0 K (kcal/mol): -1820.667790289
Atomization energy at 298.15 K (kcal/mol): -1830.6897365281
Atomization enthalpy at 298.15 K (kcal/mol): -1840.765648541
Atomization free energy at 298.15 K (kcal/mol): -1699.5290603661