Molecule SMILES: CC(CO)N(C)CC#N
Rotational constants A, B, C (GHz): 2.53437, 1.02317, 0.85179
Dipole moment mu (Debye): 4.1988
Isotropic polarizability alpha (Bohr^3): 80.07
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 1422.6927
Zero-point vibrational energy (Hartree): 0.181365
Internal energy at 0 K (Hartree): -420.396663
Internal energy at 298.15 K (Hartree): -420.386391
Enthalpy at 298.15 K (Hartree): -420.385447
Free energy at 298.15 K (Hartree): -420.432265
Heat capacity at 298.15 K (cal/mol K): 37.431
Atomization energy at 0 K (kcal/mol): -1933.012609086
Atomization energy at 298.15 K (kcal/mol): -1945.230209316
Atomization enthalpy at 298.15 K (kcal/mol): -1957.085109344
Atomization free energy at 298.15 K (kcal/mol): -1792.111110717