Molecule SMILES: CC1(C)OC(=N)C11CO1
Rotational constants A, B, C (GHz): 2.10778, 1.72185, 1.29847
Dipole moment mu (Debye): 3.1855
Isotropic polarizability alpha (Bohr^3): 73.91
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1066.8434
Zero-point vibrational energy (Hartree): 0.145228
Internal energy at 0 K (Hartree): -439.070499
Internal energy at 298.15 K (Hartree): -439.061554
Enthalpy at 298.15 K (Hartree): -439.06061
Free energy at 298.15 K (Hartree): -439.103809
Heat capacity at 298.15 K (cal/mol K): 33.5
Atomization energy at 0 K (kcal/mol): -1740.955322019
Atomization energy at 298.15 K (kcal/mol): -1751.33996846
Atomization enthalpy at 298.15 K (kcal/mol): -1761.415880473
Atomization free energy at 298.15 K (kcal/mol): -1618.724098927