Molecule SMILES: CN=C1OCC1(N)CO
Rotational constants A, B, C (GHz): 2.1888, 1.41576, 1.08348
Dipole moment mu (Debye): 1.5445
Isotropic polarizability alpha (Bohr^3): 74.58
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 1201.9208
Zero-point vibrational energy (Hartree): 0.159117
Internal energy at 0 K (Hartree): -456.327185
Internal energy at 298.15 K (Hartree): -456.317528
Enthalpy at 298.15 K (Hartree): -456.316584
Free energy at 298.15 K (Hartree): -456.361907
Heat capacity at 298.15 K (cal/mol K): 34.84
Atomization energy at 0 K (kcal/mol): -1753.081305935
Atomization energy at 298.15 K (kcal/mol): -1763.907091203
Atomization enthalpy at 298.15 K (kcal/mol): -1774.575999221
Atomization free energy at 298.15 K (kcal/mol): -1624.742537746