Molecule SMILES: CCOC(C)C(N)C#N
Rotational constants A, B, C (GHz): 1.92176, 1.1566, 0.87951
Dipole moment mu (Debye): 3.1327
Isotropic polarizability alpha (Bohr^3): 79.88
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.296
Electronic spatial extent r2 (Bohr^2): 1442.3245
Zero-point vibrational energy (Hartree): 0.180771
Internal energy at 0 K (Hartree): -420.414133
Internal energy at 298.15 K (Hartree): -420.403168
Enthalpy at 298.15 K (Hartree): -420.402224
Free energy at 298.15 K (Hartree): -420.451033
Heat capacity at 298.15 K (cal/mol K): 38.534
Atomization energy at 0 K (kcal/mol): -1943.9751913161
Atomization energy at 298.15 K (kcal/mol): -1955.7579278091
Atomization enthalpy at 298.15 K (kcal/mol): -1967.612827837
Atomization free energy at 298.15 K (kcal/mol): -1803.888199629