Molecule SMILES: CC(=O)C1(C)COC1=N
Rotational constants A, B, C (GHz): 2.22008, 1.4799, 1.30766
Dipole moment mu (Debye): 2.031
Isotropic polarizability alpha (Bohr^3): 73.19
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1088.7855
Zero-point vibrational energy (Hartree): 0.145604
Internal energy at 0 K (Hartree): -439.108166
Internal energy at 298.15 K (Hartree): -439.098824
Enthalpy at 298.15 K (Hartree): -439.09788
Free energy at 298.15 K (Hartree): -439.142502
Heat capacity at 298.15 K (cal/mol K): 33.745
Atomization energy at 0 K (kcal/mol): -1764.5917035221
Atomization energy at 298.15 K (kcal/mol): -1774.7272288901
Atomization enthalpy at 298.15 K (kcal/mol): -1784.803140903
Atomization free energy at 298.15 K (kcal/mol): -1643.004304664