Molecule SMILES: C1C2CCCOC=NC12
Rotational constants A, B, C (GHz): 2.54799, 1.72146, 1.1637
Dipole moment mu (Debye): 2.3008
Isotropic polarizability alpha (Bohr^3): 80.02
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 1087.3367
Zero-point vibrational energy (Hartree): 0.173067
Internal energy at 0 K (Hartree): -403.134757
Internal energy at 298.15 K (Hartree): -403.127018
Enthalpy at 298.15 K (Hartree): -403.126074
Free energy at 298.15 K (Hartree): -403.166646
Heat capacity at 298.15 K (cal/mol K): 31.031
Atomization energy at 0 K (kcal/mol): -1917.61102819
Atomization energy at 298.15 K (kcal/mol): -1930.5301834821
Atomization enthalpy at 298.15 K (kcal/mol): -1941.792087505
Atomization free energy at 298.15 K (kcal/mol): -1781.3731767091