Molecule SMILES: CC1(C)CC(=N)OC1=O
Rotational constants A, B, C (GHz): 2.54598, 1.47284, 1.17647
Dipole moment mu (Debye): 2.5687
Isotropic polarizability alpha (Bohr^3): 73.3
HOMO energy (Hartree): -0.2746
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 1108.1894
Zero-point vibrational energy (Hartree): 0.146987
Internal energy at 0 K (Hartree): -439.155743
Internal energy at 298.15 K (Hartree): -439.146996
Enthalpy at 298.15 K (Hartree): -439.146052
Free energy at 298.15 K (Hartree): -439.189207
Heat capacity at 298.15 K (cal/mol K): 32.787
Atomization energy at 0 K (kcal/mol): -1794.446699215
Atomization energy at 298.15 K (kcal/mol): -1804.9555924381
Atomization enthalpy at 298.15 K (kcal/mol): -1815.031504451
Atomization free energy at 298.15 K (kcal/mol): -1672.3121125091