Molecule SMILES: CC(CC#C)C(C)=NO
Rotational constants A, B, C (GHz): 3.32213, 0.84089, 0.72576
Dipole moment mu (Debye): 0.8545
Isotropic polarizability alpha (Bohr^3): 84.68
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 1577.3303
Zero-point vibrational energy (Hartree): 0.166681
Internal energy at 0 K (Hartree): -403.085232
Internal energy at 298.15 K (Hartree): -403.074375
Enthalpy at 298.15 K (Hartree): -403.07343
Free energy at 298.15 K (Hartree): -403.12151
Heat capacity at 298.15 K (cal/mol K): 39.149
Atomization energy at 0 K (kcal/mol): -1886.5336449651
Atomization energy at 298.15 K (kcal/mol): -1897.4962271951
Atomization enthalpy at 298.15 K (kcal/mol): -1908.757503709
Atomization free energy at 298.15 K (kcal/mol): -1753.0499304851