Molecule SMILES: CC1C=C(C)COC1=N
Rotational constants A, B, C (GHz): 2.72072, 1.33332, 1.00143
Dipole moment mu (Debye): 3.3786
Isotropic polarizability alpha (Bohr^3): 83.87
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1247.5484
Zero-point vibrational energy (Hartree): 0.170762
Internal energy at 0 K (Hartree): -403.177144
Internal energy at 298.15 K (Hartree): -403.167753
Enthalpy at 298.15 K (Hartree): -403.166809
Free energy at 298.15 K (Hartree): -403.212474
Heat capacity at 298.15 K (cal/mol K): 34.169
Atomization energy at 0 K (kcal/mol): -1944.2092521731
Atomization energy at 298.15 K (kcal/mol): -1956.0917625971
Atomization enthalpy at 298.15 K (kcal/mol): -1967.35366662
Atomization free energy at 298.15 K (kcal/mol): -1810.1306591611