Molecule SMILES: CC1=C(COC1=O)NC
Rotational constants A, B, C (GHz): 2.97926, 1.24133, 0.89312
Dipole moment mu (Debye): 6.9735
Isotropic polarizability alpha (Bohr^3): 79.09
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 1283.959
Zero-point vibrational energy (Hartree): 0.147261
Internal energy at 0 K (Hartree): -439.144607
Internal energy at 298.15 K (Hartree): -439.135152
Enthalpy at 298.15 K (Hartree): -439.134208
Free energy at 298.15 K (Hartree): -439.179385
Heat capacity at 298.15 K (cal/mol K): 33.234
Atomization energy at 0 K (kcal/mol): -1787.4587589911
Atomization energy at 298.15 K (kcal/mol): -1797.5233758421
Atomization enthalpy at 298.15 K (kcal/mol): -1807.599287855
Atomization free energy at 298.15 K (kcal/mol): -1666.1487191111