Molecule SMILES: CC(C)N=C1OCC1C
Rotational constants A, B, C (GHz): 3.02832, 1.01597, 0.93641
Dipole moment mu (Debye): 2.0705
Isotropic polarizability alpha (Bohr^3): 85.49
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1417.6164
Zero-point vibrational energy (Hartree): 0.192808
Internal energy at 0 K (Hartree): -404.355907
Internal energy at 298.15 K (Hartree): -404.345743
Enthalpy at 298.15 K (Hartree): -404.344799
Free energy at 298.15 K (Hartree): -404.391316
Heat capacity at 298.15 K (cal/mol K): 36.98
Atomization energy at 0 K (kcal/mol): -2056.042023626
Atomization energy at 298.15 K (kcal/mol): -2069.2165750811
Atomization enthalpy at 298.15 K (kcal/mol): -2081.664471114
Atomization free energy at 298.15 K (kcal/mol): -1908.642042053