Molecule SMILES: CC1OC(=N)CC=C1C
Rotational constants A, B, C (GHz): 2.73761, 1.34347, 1.05204
Dipole moment mu (Debye): 3.5731
Isotropic polarizability alpha (Bohr^3): 83.18
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 1214.7095
Zero-point vibrational energy (Hartree): 0.170698
Internal energy at 0 K (Hartree): -403.181278
Internal energy at 298.15 K (Hartree): -403.172104
Enthalpy at 298.15 K (Hartree): -403.17116
Free energy at 298.15 K (Hartree): -403.215572
Heat capacity at 298.15 K (cal/mol K): 34.241
Atomization energy at 0 K (kcal/mol): -1946.803374379
Atomization energy at 298.15 K (kcal/mol): -1958.822054256
Atomization enthalpy at 298.15 K (kcal/mol): -1970.083958279
Atomization free energy at 298.15 K (kcal/mol): -1812.074682043