Molecule SMILES: CC(O)C1CN1CC#N
Rotational constants A, B, C (GHz): 3.83739, 0.84335, 0.74156
Dipole moment mu (Debye): 5.4412
Isotropic polarizability alpha (Bohr^3): 77.31
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2812
Electronic spatial extent r2 (Bohr^2): 1522.4113
Zero-point vibrational energy (Hartree): 0.157547
Internal energy at 0 K (Hartree): -419.181328
Internal energy at 298.15 K (Hartree): -419.171521
Enthalpy at 298.15 K (Hartree): -419.170577
Free energy at 298.15 K (Hartree): -419.216616
Heat capacity at 298.15 K (cal/mol K): 35.292
Atomization energy at 0 K (kcal/mol): -1798.230578485
Atomization energy at 298.15 K (kcal/mol): -1808.962864912
Atomization enthalpy at 298.15 K (kcal/mol): -1819.63177293
Atomization free energy at 298.15 K (kcal/mol): -1670.503004062