Molecule SMILES: O=C1COC1CC#N
Rotational constants A, B, C (GHz): 4.95079, 1.24495, 1.04285
Dipole moment mu (Debye): 3.2468
Isotropic polarizability alpha (Bohr^3): 59.51
HOMO energy (Hartree): -0.2809
LUMO energy (Hartree): -0.0563
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1043.6411
Zero-point vibrational energy (Hartree): 0.094185
Internal energy at 0 K (Hartree): -398.602212
Internal energy at 298.15 K (Hartree): -398.594705
Enthalpy at 298.15 K (Hartree): -398.593761
Free energy at 298.15 K (Hartree): -398.635011
Heat capacity at 298.15 K (cal/mol K): 25.795
Atomization energy at 0 K (kcal/mol): -1351.6343057121
Atomization energy at 298.15 K (kcal/mol): -1358.477918866
Atomization enthalpy at 298.15 K (kcal/mol): -1365.589478363
Atomization free energy at 298.15 K (kcal/mol): -1264.95146747