Molecule SMILES: CC(C)C1N=COC1C
Rotational constants A, B, C (GHz): 2.58064, 1.32808, 0.98995
Dipole moment mu (Debye): 1.5977
Isotropic polarizability alpha (Bohr^3): 82.04
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1274.7686
Zero-point vibrational energy (Hartree): 0.193989
Internal energy at 0 K (Hartree): -404.376114
Internal energy at 298.15 K (Hartree): -404.366558
Enthalpy at 298.15 K (Hartree): -404.365614
Free energy at 298.15 K (Hartree): -404.410272
Heat capacity at 298.15 K (cal/mol K): 35.94
Atomization energy at 0 K (kcal/mol): -2068.722097989
Atomization energy at 298.15 K (kcal/mol): -2082.2781749161
Atomization enthalpy at 298.15 K (kcal/mol): -2094.726070949
Atomization free energy at 298.15 K (kcal/mol): -1920.5371026571