Molecule SMILES: CC(CO)N1CC1C#N
Rotational constants A, B, C (GHz): 2.38991, 1.16447, 1.00648
Dipole moment mu (Debye): 3.2287
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1267.5333
Zero-point vibrational energy (Hartree): 0.158277
Internal energy at 0 K (Hartree): -419.186009
Internal energy at 298.15 K (Hartree): -419.17649
Enthalpy at 298.15 K (Hartree): -419.175546
Free energy at 298.15 K (Hartree): -419.220598
Heat capacity at 298.15 K (cal/mol K): 34.75
Atomization energy at 0 K (kcal/mol): -1801.1679481141
Atomization energy at 298.15 K (kcal/mol): -1812.080957133
Atomization enthalpy at 298.15 K (kcal/mol): -1822.749865151
Atomization free energy at 298.15 K (kcal/mol): -1673.0017449