Molecule SMILES: CC1C(=N)OC11CCC1
Rotational constants A, B, C (GHz): 3.03026, 1.30077, 1.08202
Dipole moment mu (Debye): 2.8318
Isotropic polarizability alpha (Bohr^3): 80.49
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 1188.2208
Zero-point vibrational energy (Hartree): 0.171042
Internal energy at 0 K (Hartree): -403.150108
Internal energy at 298.15 K (Hartree): -403.141513
Enthalpy at 298.15 K (Hartree): -403.140569
Free energy at 298.15 K (Hartree): -403.183438
Heat capacity at 298.15 K (cal/mol K): 32.942
Atomization energy at 0 K (kcal/mol): -1927.243918849
Atomization energy at 298.15 K (kcal/mol): -1939.625926437
Atomization enthalpy at 298.15 K (kcal/mol): -1950.8878304601
Atomization free energy at 298.15 K (kcal/mol): -1791.9103078371