Molecule SMILES: CCOC(=O)CN
Rotational constants A, B, C (GHz): 7.97544, 1.26136, 1.11798
Dipole moment mu (Debye): 1.8885
Isotropic polarizability alpha (Bohr^3): 57.93
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1055.0356
Zero-point vibrational energy (Hartree): 0.135625
Internal energy at 0 K (Hartree): -362.946034
Internal energy at 298.15 K (Hartree): -362.937343
Enthalpy at 298.15 K (Hartree): -362.936399
Free energy at 298.15 K (Hartree): -362.980507
Heat capacity at 298.15 K (cal/mol K): 28.803
Atomization energy at 0 K (kcal/mol): -1470.54851623
Atomization energy at 298.15 K (kcal/mol): -1479.314189451
Atomization enthalpy at 298.15 K (kcal/mol): -1488.205364472
Atomization free energy at 298.15 K (kcal/mol): -1367.301322915