Molecule SMILES: CC1(C)OC(=N)C1CO
Rotational constants A, B, C (GHz): 2.3665, 1.32823, 1.05761
Dipole moment mu (Debye): 3.3378
Isotropic polarizability alpha (Bohr^3): 76.51
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.281
Electronic spatial extent r2 (Bohr^2): 1226.1424
Zero-point vibrational energy (Hartree): 0.169603
Internal energy at 0 K (Hartree): -440.296173
Internal energy at 298.15 K (Hartree): -440.286641
Enthalpy at 298.15 K (Hartree): -440.285696
Free energy at 298.15 K (Hartree): -440.330231
Heat capacity at 298.15 K (cal/mol K): 35.809
Atomization energy at 0 K (kcal/mol): -1882.2251681711
Atomization energy at 298.15 K (kcal/mol): -1894.018572317
Atomization enthalpy at 298.15 K (kcal/mol): -1905.279848831
Atomization free energy at 298.15 K (kcal/mol): -1747.092360039