Molecule SMILES: CNC1(C=O)C2COC12
Rotational constants A, B, C (GHz): 2.74208, 1.45687, 1.13716
Dipole moment mu (Debye): 2.065
Isotropic polarizability alpha (Bohr^3): 73.89
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.2011
Electronic spatial extent r2 (Bohr^2): 1100.31
Zero-point vibrational energy (Hartree): 0.146603
Internal energy at 0 K (Hartree): -439.030497
Internal energy at 298.15 K (Hartree): -439.021864
Enthalpy at 298.15 K (Hartree): -439.02092
Free energy at 298.15 K (Hartree): -439.063835
Heat capacity at 298.15 K (cal/mol K): 31.906
Atomization energy at 0 K (kcal/mol): -1715.8537070011
Atomization energy at 298.15 K (kcal/mol): -1726.43413625
Atomization enthalpy at 298.15 K (kcal/mol): -1736.510048263
Atomization free energy at 298.15 K (kcal/mol): -1593.640054161