Molecule SMILES: CC1=C(C)C(=N)OC=C1
Rotational constants A, B, C (GHz): 2.295, 1.81097, 1.02495
Dipole moment mu (Debye): 3.1221
Isotropic polarizability alpha (Bohr^3): 85.13
HOMO energy (Hartree): -0.2032
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.1657
Electronic spatial extent r2 (Bohr^2): 1148.1347
Zero-point vibrational energy (Hartree): 0.147384
Internal energy at 0 K (Hartree): -401.996841
Internal energy at 298.15 K (Hartree): -401.987927
Enthalpy at 298.15 K (Hartree): -401.986983
Free energy at 298.15 K (Hartree): -402.031554
Heat capacity at 298.15 K (cal/mol K): 32.561
Atomization energy at 0 K (kcal/mol): -1831.4101168601
Atomization energy at 298.15 K (kcal/mol): -1841.8148435891
Atomization enthalpy at 298.15 K (kcal/mol): -1851.890755602
Atomization free energy at 298.15 K (kcal/mol): -1710.3153125671