Molecule SMILES: CC1(NCC1O)C=O
Rotational constants A, B, C (GHz): 2.69499, 1.82381, 1.67222
Dipole moment mu (Debye): 1.0214
Isotropic polarizability alpha (Bohr^3): 65.46
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.1994
Electronic spatial extent r2 (Bohr^2): 887.7671
Zero-point vibrational energy (Hartree): 0.139923
Internal energy at 0 K (Hartree): -400.977996
Internal energy at 298.15 K (Hartree): -400.969276
Enthalpy at 298.15 K (Hartree): -400.968332
Free energy at 298.15 K (Hartree): -401.011316
Heat capacity at 298.15 K (cal/mol K): 31.263
Atomization energy at 0 K (kcal/mol): -1586.7569079401
Atomization energy at 298.15 K (kcal/mol): -1596.393563653
Atomization enthalpy at 298.15 K (kcal/mol): -1605.87710717
Atomization free energy at 298.15 K (kcal/mol): -1473.659078343