Molecule SMILES: CC(=NO)C1(CO)CN1
Rotational constants A, B, C (GHz): 2.58049, 1.21116, 0.93006
Dipole moment mu (Debye): 1.926
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 1277.6788
Zero-point vibrational energy (Hartree): 0.157937
Internal energy at 0 K (Hartree): -456.272154
Internal energy at 298.15 K (Hartree): -456.262428
Enthalpy at 298.15 K (Hartree): -456.261484
Free energy at 298.15 K (Hartree): -456.307169
Heat capacity at 298.15 K (cal/mol K): 35.855
Atomization energy at 0 K (kcal/mol): -1718.548858156
Atomization energy at 298.15 K (kcal/mol): -1729.331345303
Atomization enthalpy at 298.15 K (kcal/mol): -1740.000253321
Atomization free energy at 298.15 K (kcal/mol): -1590.393950104