Molecule SMILES: CN1CCOC(=N)C1=O
Rotational constants A, B, C (GHz): 2.36981, 1.78146, 1.06572
Dipole moment mu (Debye): 5.9355
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1100.9195
Zero-point vibrational energy (Hartree): 0.137168
Internal energy at 0 K (Hartree): -455.179973
Internal energy at 298.15 K (Hartree): -455.171545
Enthalpy at 298.15 K (Hartree): -455.170601
Free energy at 298.15 K (Hartree): -455.213486
Heat capacity at 298.15 K (cal/mol K): 30.512
Atomization energy at 0 K (kcal/mol): -1661.0470709411
Atomization energy at 298.15 K (kcal/mol): -1670.866959282
Atomization enthalpy at 298.15 K (kcal/mol): -1680.34987529
Atomization free energy at 298.15 K (kcal/mol): -1545.320606143