Molecule SMILES: COCC1(N)COC1=N
Rotational constants A, B, C (GHz): 2.4082, 1.34441, 1.12209
Dipole moment mu (Debye): 0.8905
Isotropic polarizability alpha (Bohr^3): 72.83
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1170.5478
Zero-point vibrational energy (Hartree): 0.159058
Internal energy at 0 K (Hartree): -456.318985
Internal energy at 298.15 K (Hartree): -456.309533
Enthalpy at 298.15 K (Hartree): -456.308588
Free energy at 298.15 K (Hartree): -456.353369
Heat capacity at 298.15 K (cal/mol K): 34.402
Atomization energy at 0 K (kcal/mol): -1747.935732135
Atomization energy at 298.15 K (kcal/mol): -1758.8901567481
Atomization enthalpy at 298.15 K (kcal/mol): -1769.558437257
Atomization free energy at 298.15 K (kcal/mol): -1619.384865904