Molecule SMILES: CN=C1OCC=CC1C
Rotational constants A, B, C (GHz): 2.41817, 1.47966, 1.0273
Dipole moment mu (Debye): 2.3849
Isotropic polarizability alpha (Bohr^3): 84.41
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 1225.213
Zero-point vibrational energy (Hartree): 0.170622
Internal energy at 0 K (Hartree): -403.164353
Internal energy at 298.15 K (Hartree): -403.154962
Enthalpy at 298.15 K (Hartree): -403.154017
Free energy at 298.15 K (Hartree): -403.19937
Heat capacity at 298.15 K (cal/mol K): 33.875
Atomization energy at 0 K (kcal/mol): -1936.182784554
Atomization energy at 298.15 K (kcal/mol): -1948.065294978
Atomization enthalpy at 298.15 K (kcal/mol): -1959.326571492
Atomization free energy at 298.15 K (kcal/mol): -1801.907781225