Molecule SMILES: CCOC(C)(C=O)C#N
Rotational constants A, B, C (GHz): 2.24554, 1.13362, 0.94652
Dipole moment mu (Debye): 3.6482
Isotropic polarizability alpha (Bohr^3): 73.8
HOMO energy (Hartree): -0.2785
LUMO energy (Hartree): -0.0576
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1334.974
Zero-point vibrational energy (Hartree): 0.143096
Internal energy at 0 K (Hartree): -439.096937
Internal energy at 298.15 K (Hartree): -439.086354
Enthalpy at 298.15 K (Hartree): -439.085409
Free energy at 298.15 K (Hartree): -439.133383
Heat capacity at 298.15 K (cal/mol K): 36.189
Atomization energy at 0 K (kcal/mol): -1757.5454049611
Atomization energy at 298.15 K (kcal/mol): -1766.9021916601
Atomization enthalpy at 298.15 K (kcal/mol): -1776.977476164
Atomization free energy at 298.15 K (kcal/mol): -1637.2820500931