Molecule SMILES: CC1(C)N=COC2CC12
Rotational constants A, B, C (GHz): 2.5325, 1.65244, 1.36913
Dipole moment mu (Debye): 1.8564
Isotropic polarizability alpha (Bohr^3): 78.93
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1044.0546
Zero-point vibrational energy (Hartree): 0.171266
Internal energy at 0 K (Hartree): -403.153201
Internal energy at 298.15 K (Hartree): -403.144859
Enthalpy at 298.15 K (Hartree): -403.143914
Free energy at 298.15 K (Hartree): -403.185721
Heat capacity at 298.15 K (cal/mol K): 33.068
Atomization energy at 0 K (kcal/mol): -1929.184804186
Atomization energy at 298.15 K (kcal/mol): -1941.725571551
Atomization enthalpy at 298.15 K (kcal/mol): -1952.986848065
Atomization free energy at 298.15 K (kcal/mol): -1793.342910884