Molecule SMILES: CN1C(=N)COC1=O
Rotational constants A, B, C (GHz): 3.27393, 2.2844, 1.36875
Dipole moment mu (Debye): 2.8948
Isotropic polarizability alpha (Bohr^3): 60.44
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): -0.0065
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 845.2376
Zero-point vibrational energy (Hartree): 0.108668
Internal energy at 0 K (Hartree): -415.924668
Internal energy at 298.15 K (Hartree): -415.917375
Enthalpy at 298.15 K (Hartree): -415.916431
Free energy at 298.15 K (Hartree): -415.95655
Heat capacity at 298.15 K (cal/mol K): 25.739
Atomization energy at 0 K (kcal/mol): -1405.031556558
Atomization energy at 298.15 K (kcal/mol): -1412.897381873
Atomization enthalpy at 298.15 K (kcal/mol): -1420.601937375
Atomization free energy at 298.15 K (kcal/mol): -1310.779704758