Molecule SMILES: C1CC2CCCOC2=N1
Rotational constants A, B, C (GHz): 3.13987, 1.51028, 1.10359
Dipole moment mu (Debye): 3.851
Isotropic polarizability alpha (Bohr^3): 79.67
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0351
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 1124.111
Zero-point vibrational energy (Hartree): 0.17505
Internal energy at 0 K (Hartree): -403.181334
Internal energy at 298.15 K (Hartree): -403.173726
Enthalpy at 298.15 K (Hartree): -403.172782
Free energy at 298.15 K (Hartree): -403.214132
Heat capacity at 298.15 K (cal/mol K): 29.513
Atomization energy at 0 K (kcal/mol): -1946.8385148831
Atomization energy at 298.15 K (kcal/mol): -1959.8398738541
Atomization enthalpy at 298.15 K (kcal/mol): -1971.101777877
Atomization free energy at 298.15 K (kcal/mol): -1811.1710690831