Molecule SMILES: CC1(NC2COC12)C=O
Rotational constants A, B, C (GHz): 2.91239, 1.37765, 1.27523
Dipole moment mu (Debye): 2.1513
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.2012
Electronic spatial extent r2 (Bohr^2): 1064.187
Zero-point vibrational energy (Hartree): 0.14629
Internal energy at 0 K (Hartree): -439.041478
Internal energy at 298.15 K (Hartree): -439.033026
Enthalpy at 298.15 K (Hartree): -439.032082
Free energy at 298.15 K (Hartree): -439.074794
Heat capacity at 298.15 K (cal/mol K): 31.453
Atomization energy at 0 K (kcal/mol): -1722.74438333
Atomization energy at 298.15 K (kcal/mol): -1733.438391708
Atomization enthalpy at 298.15 K (kcal/mol): -1743.514303721
Atomization free energy at 298.15 K (kcal/mol): -1600.516925292