Molecule SMILES: CN1CC11COCC=C1
Rotational constants A, B, C (GHz): 3.39694, 1.23021, 1.07452
Dipole moment mu (Debye): 0.51
Isotropic polarizability alpha (Bohr^3): 83.01
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2393
Electronic spatial extent r2 (Bohr^2): 1197.7086
Zero-point vibrational energy (Hartree): 0.171553
Internal energy at 0 K (Hartree): -403.116197
Internal energy at 298.15 K (Hartree): -403.107867
Enthalpy at 298.15 K (Hartree): -403.106923
Free energy at 298.15 K (Hartree): -403.148885
Heat capacity at 298.15 K (cal/mol K): 32.384
Atomization energy at 0 K (kcal/mol): -1905.96446115
Atomization energy at 298.15 K (kcal/mol): -1918.512758623
Atomization enthalpy at 298.15 K (kcal/mol): -1929.774662646
Atomization free energy at 298.15 K (kcal/mol): -1770.22798936