Molecule SMILES: CCN=COC(C)(C)C
Rotational constants A, B, C (GHz): 3.23826, 0.76011, 0.72056
Dipole moment mu (Debye): 2.9595
Isotropic polarizability alpha (Bohr^3): 90.58
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0356
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 1761.4751
Zero-point vibrational energy (Hartree): 0.213409
Internal energy at 0 K (Hartree): -405.560042
Internal energy at 298.15 K (Hartree): -405.548586
Enthalpy at 298.15 K (Hartree): -405.547641
Free energy at 298.15 K (Hartree): -405.596874
Heat capacity at 298.15 K (cal/mol K): 41.779
Atomization energy at 0 K (kcal/mol): -2183.795953427
Atomization energy at 298.15 K (kcal/mol): -2197.936868742
Atomization enthalpy at 298.15 K (kcal/mol): -2211.570129276
Atomization free energy at 298.15 K (kcal/mol): -2023.917955389