Molecule SMILES: CCOCCC#N
Rotational constants A, B, C (GHz): 15.52552, 0.89099, 0.86078
Dipole moment mu (Debye): 3.938
Isotropic polarizability alpha (Bohr^3): 62.8
HOMO energy (Hartree): -0.2722
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 1289.9834
Zero-point vibrational energy (Hartree): 0.13541
Internal energy at 0 K (Hartree): -325.789398
Internal energy at 298.15 K (Hartree): -325.781
Enthalpy at 298.15 K (Hartree): -325.780056
Free energy at 298.15 K (Hartree): -325.822834
Heat capacity at 298.15 K (cal/mol K): 27.958
Atomization energy at 0 K (kcal/mol): -1508.933869269
Atomization energy at 298.15 K (kcal/mol): -1517.884030136
Atomization enthalpy at 298.15 K (kcal/mol): -1526.775205157
Atomization free energy at 298.15 K (kcal/mol): -1405.291972793