Molecule SMILES: CC(C)C(CC#N)C=O
Rotational constants A, B, C (GHz): 2.24304, 1.11898, 0.7916
Dipole moment mu (Debye): 5.3863
Isotropic polarizability alpha (Bohr^3): 80.4
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1448.1994
Zero-point vibrational energy (Hartree): 0.167931
Internal energy at 0 K (Hartree): -403.178723
Internal energy at 298.15 K (Hartree): -403.168161
Enthalpy at 298.15 K (Hartree): -403.167217
Free energy at 298.15 K (Hartree): -403.215333
Heat capacity at 298.15 K (cal/mol K): 36.946
Atomization energy at 0 K (kcal/mol): -1945.2000888841
Atomization energy at 298.15 K (kcal/mol): -1956.3477862691
Atomization enthalpy at 298.15 K (kcal/mol): -1967.609690292
Atomization free energy at 298.15 K (kcal/mol): -1811.9247073921