Molecule SMILES: CC1OCC2C1N2C
Rotational constants A, B, C (GHz): 3.48818, 1.8414, 1.6941
Dipole moment mu (Debye): 0.747
Isotropic polarizability alpha (Bohr^3): 70.99
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.0884
HOMO-LUMO gap (Hartree): 0.3087
Electronic spatial extent r2 (Bohr^2): 883.5684
Zero-point vibrational energy (Hartree): 0.166088
Internal energy at 0 K (Hartree): -365.037976
Internal energy at 298.15 K (Hartree): -365.030225
Enthalpy at 298.15 K (Hartree): -365.029281
Free energy at 298.15 K (Hartree): -365.069646
Heat capacity at 298.15 K (cal/mol K): 29.567
Atomization energy at 0 K (kcal/mol): -1760.7281306091
Atomization energy at 298.15 K (kcal/mol): -1772.75057554
Atomization enthalpy at 298.15 K (kcal/mol): -1783.420111067
Atomization free energy at 298.15 K (kcal/mol): -1633.479973062