Molecule SMILES: CCOC(=N)C1CN1
Rotational constants A, B, C (GHz): 3.40945, 1.37279, 1.06623
Dipole moment mu (Debye): 1.3011
Isotropic polarizability alpha (Bohr^3): 70.5
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 1142.0949
Zero-point vibrational energy (Hartree): 0.154199
Internal energy at 0 K (Hartree): -381.105371
Internal energy at 298.15 K (Hartree): -381.0968
Enthalpy at 298.15 K (Hartree): -381.095856
Free energy at 298.15 K (Hartree): -381.139106
Heat capacity at 298.15 K (cal/mol K): 30.55
Atomization energy at 0 K (kcal/mol): -1654.41492832
Atomization energy at 298.15 K (kcal/mol): -1665.033635618
Atomization enthalpy at 298.15 K (kcal/mol): -1675.11017514
Atomization free energy at 298.15 K (kcal/mol): -1534.839950825