Molecule SMILES: O=C1CC2NC11COC21
Rotational constants A, B, C (GHz): 2.43641, 2.17645, 1.57239
Dipole moment mu (Debye): 3.3841
Isotropic polarizability alpha (Bohr^3): 69.27
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 875.8563
Zero-point vibrational energy (Hartree): 0.124906
Internal energy at 0 K (Hartree): -437.760296
Internal energy at 298.15 K (Hartree): -437.75358
Enthalpy at 298.15 K (Hartree): -437.752636
Free energy at 298.15 K (Hartree): -437.791147
Heat capacity at 298.15 K (cal/mol K): 27.362
Atomization energy at 0 K (kcal/mol): -1546.642767606
Atomization energy at 298.15 K (kcal/mol): -1556.6490261201
Atomization enthalpy at 298.15 K (kcal/mol): -1565.538946123
Atomization free energy at 298.15 K (kcal/mol): -1436.2394616551