Molecule SMILES: CCOC(=N)CCC#N
Rotational constants A, B, C (GHz): 3.17051, 0.72592, 0.61099
Dipole moment mu (Debye): 3.2313
Isotropic polarizability alpha (Bohr^3): 78.73
HOMO energy (Hartree): -0.2763
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 1792.9832
Zero-point vibrational energy (Hartree): 0.158154
Internal energy at 0 K (Hartree): -419.239136
Internal energy at 298.15 K (Hartree): -419.228928
Enthalpy at 298.15 K (Hartree): -419.227984
Free energy at 298.15 K (Hartree): -419.275998
Heat capacity at 298.15 K (cal/mol K): 35.092
Atomization energy at 0 K (kcal/mol): -1834.505618757
Atomization energy at 298.15 K (kcal/mol): -1844.986274075
Atomization enthalpy at 298.15 K (kcal/mol): -1855.655182093
Atomization free energy at 298.15 K (kcal/mol): -1707.7657435