Molecule SMILES: CCOC(CO)C#N
Rotational constants A, B, C (GHz): 2.61867, 1.42359, 1.0632
Dipole moment mu (Debye): 4.2575
Isotropic polarizability alpha (Bohr^3): 65.74
HOMO energy (Hartree): -0.2834
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2985
Electronic spatial extent r2 (Bohr^2): 1149.7728
Zero-point vibrational energy (Hartree): 0.140239
Internal energy at 0 K (Hartree): -400.998708
Internal energy at 298.15 K (Hartree): -400.989392
Enthalpy at 298.15 K (Hartree): -400.988448
Free energy at 298.15 K (Hartree): -401.033372
Heat capacity at 298.15 K (cal/mol K): 31.95
Atomization energy at 0 K (kcal/mol): -1599.7538743481
Atomization energy at 298.15 K (kcal/mol): -1609.016534697
Atomization enthalpy at 298.15 K (kcal/mol): -1618.500078214
Atomization free energy at 298.15 K (kcal/mol): -1487.499416847