Molecule SMILES: CC1(CO)OC(=N)C1N
Rotational constants A, B, C (GHz): 2.49361, 1.28688, 1.04714
Dipole moment mu (Debye): 0.681
Isotropic polarizability alpha (Bohr^3): 73.04
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1208.4412
Zero-point vibrational energy (Hartree): 0.158477
Internal energy at 0 K (Hartree): -456.338251
Internal energy at 298.15 K (Hartree): -456.328557
Enthalpy at 298.15 K (Hartree): -456.327613
Free energy at 298.15 K (Hartree): -456.37267
Heat capacity at 298.15 K (cal/mol K): 35.813
Atomization energy at 0 K (kcal/mol): -1760.0253205291
Atomization energy at 298.15 K (kcal/mol): -1770.827887964
Atomization enthalpy at 298.15 K (kcal/mol): -1781.496795982
Atomization free energy at 298.15 K (kcal/mol): -1631.496417113