Molecule SMILES: C1CC(C1)(CC#N)C=O
Rotational constants A, B, C (GHz): 2.20665, 1.35066, 1.05234
Dipole moment mu (Debye): 4.8992
Isotropic polarizability alpha (Bohr^3): 76.2
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1195.2661
Zero-point vibrational energy (Hartree): 0.146318
Internal energy at 0 K (Hartree): -401.962767
Internal energy at 298.15 K (Hartree): -401.953616
Enthalpy at 298.15 K (Hartree): -401.952672
Free energy at 298.15 K (Hartree): -401.997691
Heat capacity at 298.15 K (cal/mol K): 32.503
Atomization energy at 0 K (kcal/mol): -1810.028375194
Atomization energy at 298.15 K (kcal/mol): -1820.28438229
Atomization enthalpy at 298.15 K (kcal/mol): -1830.360294303
Atomization free energy at 298.15 K (kcal/mol): -1689.0659753