Molecule SMILES: CC1(CN(C1)C=O)O
Rotational constants A, B, C (GHz): 4.78512, 1.18137, 1.17546
Dipole moment mu (Debye): 5.1338
Isotropic polarizability alpha (Bohr^3): 67.29
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1074.6018
Zero-point vibrational energy (Hartree): 0.140638
Internal energy at 0 K (Hartree): -401.009061
Internal energy at 298.15 K (Hartree): -401.000502
Enthalpy at 298.15 K (Hartree): -400.999558
Free energy at 298.15 K (Hartree): -401.043021
Heat capacity at 298.15 K (cal/mol K): 30.539
Atomization energy at 0 K (kcal/mol): -1606.250475025
Atomization energy at 298.15 K (kcal/mol): -1615.988159687
Atomization enthalpy at 298.15 K (kcal/mol): -1625.471703204
Atomization free energy at 298.15 K (kcal/mol): -1493.554251188