Molecule SMILES: CCOC(C#N)C(C)N
Rotational constants A, B, C (GHz): 2.07255, 1.13332, 0.77437
Dipole moment mu (Debye): 4.4209
Isotropic polarizability alpha (Bohr^3): 80.55
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 1520.9989
Zero-point vibrational energy (Hartree): 0.180208
Internal energy at 0 K (Hartree): -420.410237
Internal energy at 298.15 K (Hartree): -420.399128
Enthalpy at 298.15 K (Hartree): -420.398184
Free energy at 298.15 K (Hartree): -420.447082
Heat capacity at 298.15 K (cal/mol K): 38.912
Atomization energy at 0 K (kcal/mol): -1941.530416252
Atomization energy at 298.15 K (kcal/mol): -1953.222791449
Atomization enthalpy at 298.15 K (kcal/mol): -1965.077691477
Atomization free energy at 298.15 K (kcal/mol): -1801.4089115701