Molecule SMILES: CC1C=CCCOC=N1
Rotational constants A, B, C (GHz): 2.77172, 1.4643, 1.08803
Dipole moment mu (Debye): 1.9272
Isotropic polarizability alpha (Bohr^3): 82.24
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 1167.5548
Zero-point vibrational energy (Hartree): 0.171806
Internal energy at 0 K (Hartree): -403.144238
Internal energy at 298.15 K (Hartree): -403.135738
Enthalpy at 298.15 K (Hartree): -403.134794
Free energy at 298.15 K (Hartree): -403.177411
Heat capacity at 298.15 K (cal/mol K): 32.695
Atomization energy at 0 K (kcal/mol): -1923.560441019
Atomization energy at 298.15 K (kcal/mol): -1936.0020619621
Atomization enthalpy at 298.15 K (kcal/mol): -1947.263965985
Atomization free energy at 298.15 K (kcal/mol): -1788.1283110941