Molecule SMILES: CC1=C(C)C(=N)OC1
Rotational constants A, B, C (GHz): 3.09475, 2.03948, 1.25804
Dipole moment mu (Debye): 3.4556
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 962.3028
Zero-point vibrational energy (Hartree): 0.141954
Internal energy at 0 K (Hartree): -363.907018
Internal energy at 298.15 K (Hartree): -363.898803
Enthalpy at 298.15 K (Hartree): -363.897859
Free energy at 298.15 K (Hartree): -363.939662
Heat capacity at 298.15 K (cal/mol K): 29.647
Atomization energy at 0 K (kcal/mol): -1678.893426901
Atomization energy at 298.15 K (kcal/mol): -1688.847602168
Atomization enthalpy at 298.15 K (kcal/mol): -1698.331145685
Atomization free energy at 298.15 K (kcal/mol): -1565.6274248921