Molecule SMILES: CC(=O)C1(CCO1)C#N
Rotational constants A, B, C (GHz): 1.91822, 1.72531, 1.24005
Dipole moment mu (Debye): 2.6749
Isotropic polarizability alpha (Bohr^3): 69.66
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): -0.0515
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1074.509
Zero-point vibrational energy (Hartree): 0.121945
Internal energy at 0 K (Hartree): -437.891589
Internal energy at 298.15 K (Hartree): -437.882424
Enthalpy at 298.15 K (Hartree): -437.88148
Free energy at 298.15 K (Hartree): -437.926505
Heat capacity at 298.15 K (cal/mol K): 31.791
Atomization energy at 0 K (kcal/mol): -1629.0303067431
Atomization energy at 298.15 K (kcal/mol): -1637.499795716
Atomization enthalpy at 298.15 K (kcal/mol): -1646.389715719
Atomization free energy at 298.15 K (kcal/mol): -1521.1778248771