Molecule SMILES: COCC1(C)CN1
Rotational constants A, B, C (GHz): 5.07931, 1.70906, 1.44845
Dipole moment mu (Debye): 2.4831
Isotropic polarizability alpha (Bohr^3): 64.79
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 901.8656
Zero-point vibrational energy (Hartree): 0.159133
Internal energy at 0 K (Hartree): -326.942959
Internal energy at 298.15 K (Hartree): -326.934751
Enthalpy at 298.15 K (Hartree): -326.933807
Free energy at 298.15 K (Hartree): -326.975337
Heat capacity at 298.15 K (cal/mol K): 29.251
Atomization energy at 0 K (kcal/mol): -1604.952158904
Atomization energy at 298.15 K (kcal/mol): -1615.798651969
Atomization enthalpy at 298.15 K (kcal/mol): -1625.875819
Atomization free energy at 298.15 K (kcal/mol): -1487.275396134