Molecule SMILES: CC1N=COC1(C)C
Rotational constants A, B, C (GHz): 2.58328, 2.24185, 1.67692
Dipole moment mu (Debye): 1.8291
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 886.9761
Zero-point vibrational energy (Hartree): 0.164953
Internal energy at 0 K (Hartree): -365.094861
Internal energy at 298.15 K (Hartree): -365.086515
Enthalpy at 298.15 K (Hartree): -365.08557
Free energy at 298.15 K (Hartree): -365.1277
Heat capacity at 298.15 K (cal/mol K): 31.548
Atomization energy at 0 K (kcal/mol): -1796.423980074
Atomization energy at 298.15 K (kcal/mol): -1808.07305715
Atomization enthalpy at 298.15 K (kcal/mol): -1818.741965168
Atomization free energy at 298.15 K (kcal/mol): -1669.909380548