Molecule SMILES: CC12COCC1N2C=O
Rotational constants A, B, C (GHz): 2.45875, 1.66257, 1.307
Dipole moment mu (Debye): 4.2407
Isotropic polarizability alpha (Bohr^3): 72.96
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1033.8457
Zero-point vibrational energy (Hartree): 0.147575
Internal energy at 0 K (Hartree): -439.088097
Internal energy at 298.15 K (Hartree): -439.079843
Enthalpy at 298.15 K (Hartree): -439.078899
Free energy at 298.15 K (Hartree): -439.120761
Heat capacity at 298.15 K (cal/mol K): 30.798
Atomization energy at 0 K (kcal/mol): -1751.9982254011
Atomization energy at 298.15 K (kcal/mol): -1762.816480561
Atomization enthalpy at 298.15 K (kcal/mol): -1772.892392574
Atomization free energy at 298.15 K (kcal/mol): -1629.3616314951