Molecule SMILES: CC(=NO)C(C)(C)C#C
Rotational constants A, B, C (GHz): 2.34264, 1.16503, 1.04196
Dipole moment mu (Debye): 0.42
Isotropic polarizability alpha (Bohr^3): 84.4
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 1285.5132
Zero-point vibrational energy (Hartree): 0.166104
Internal energy at 0 K (Hartree): -403.083125
Internal energy at 298.15 K (Hartree): -403.072241
Enthalpy at 298.15 K (Hartree): -403.071297
Free energy at 298.15 K (Hartree): -403.118633
Heat capacity at 298.15 K (cal/mol K): 40.199
Atomization energy at 0 K (kcal/mol): -1885.211483502
Atomization energy at 298.15 K (kcal/mol): -1896.157122989
Atomization enthalpy at 298.15 K (kcal/mol): -1907.419027012
Atomization free energy at 298.15 K (kcal/mol): -1751.244587092