Molecule SMILES: CC1(CN1)C(CO)C=O
Rotational constants A, B, C (GHz): 2.02158, 1.30764, 1.01106
Dipole moment mu (Debye): 2.0426
Isotropic polarizability alpha (Bohr^3): 74.95
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1270.1326
Zero-point vibrational energy (Hartree): 0.168678
Internal energy at 0 K (Hartree): -440.260334
Internal energy at 298.15 K (Hartree): -440.250243
Enthalpy at 298.15 K (Hartree): -440.249299
Free energy at 298.15 K (Hartree): -440.29564
Heat capacity at 298.15 K (cal/mol K): 36.354
Atomization energy at 0 K (kcal/mol): -1859.73587312
Atomization energy at 298.15 K (kcal/mol): -1871.1784997351
Atomization enthalpy at 298.15 K (kcal/mol): -1882.440403758
Atomization free energy at 298.15 K (kcal/mol): -1725.38619622