Molecule SMILES: COCCC(O)CC#N
Rotational constants A, B, C (GHz): 6.35457, 0.54647, 0.52248
Dipole moment mu (Debye): 4.4231
Isotropic polarizability alpha (Bohr^3): 77.54
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2886
Electronic spatial extent r2 (Bohr^2): 2068.6956
Zero-point vibrational energy (Hartree): 0.168299
Internal energy at 0 K (Hartree): -440.286154
Internal energy at 298.15 K (Hartree): -440.275324
Enthalpy at 298.15 K (Hartree): -440.27438
Free energy at 298.15 K (Hartree): -440.323277
Heat capacity at 298.15 K (cal/mol K): 37.036
Atomization energy at 0 K (kcal/mol): -1875.9381555001
Atomization energy at 298.15 K (kcal/mol): -1886.917052964
Atomization enthalpy at 298.15 K (kcal/mol): -1898.178956987
Atomization free energy at 298.15 K (kcal/mol): -1742.728662453