Molecule SMILES: CC1CC2(N)C1OC2=N
Rotational constants A, B, C (GHz): 2.54706, 1.54476, 1.19964
Dipole moment mu (Debye): 1.613
Isotropic polarizability alpha (Bohr^3): 76.79
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1103.5265
Zero-point vibrational energy (Hartree): 0.159746
Internal energy at 0 K (Hartree): -419.1919
Internal energy at 298.15 K (Hartree): -419.183193
Enthalpy at 298.15 K (Hartree): -419.182248
Free energy at 298.15 K (Hartree): -419.225069
Heat capacity at 298.15 K (cal/mol K): 33.205
Atomization energy at 0 K (kcal/mol): -1804.864603633
Atomization energy at 298.15 K (kcal/mol): -1816.2871499601
Atomization enthalpy at 298.15 K (kcal/mol): -1826.9554304691
Atomization free energy at 298.15 K (kcal/mol): -1675.8073376391