Molecule SMILES: CC(O)(CO)CC#N
Rotational constants A, B, C (GHz): 4.57195, 1.16586, 1.14805
Dipole moment mu (Debye): 6.1058
Isotropic polarizability alpha (Bohr^3): 64.54
HOMO energy (Hartree): -0.2762
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.3076
Electronic spatial extent r2 (Bohr^2): 1078.269
Zero-point vibrational energy (Hartree): 0.139747
Internal energy at 0 K (Hartree): -401.012653
Internal energy at 298.15 K (Hartree): -401.003341
Enthalpy at 298.15 K (Hartree): -401.002396
Free energy at 298.15 K (Hartree): -401.04635
Heat capacity at 298.15 K (cal/mol K): 33.493
Atomization energy at 0 K (kcal/mol): -1608.5044873531
Atomization energy at 298.15 K (kcal/mol): -1617.769657738
Atomization enthalpy at 298.15 K (kcal/mol): -1627.252573746
Atomization free energy at 298.15 K (kcal/mol): -1495.643228649