Molecule SMILES: CC#CC(=NO)CO
Rotational constants A, B, C (GHz): 3.18402, 1.18402, 0.87243
Dipole moment mu (Debye): 1.0207
Isotropic polarizability alpha (Bohr^3): 73.63
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.202
Electronic spatial extent r2 (Bohr^2): 1277.0373
Zero-point vibrational energy (Hartree): 0.11518
Internal energy at 0 K (Hartree): -399.723392
Internal energy at 298.15 K (Hartree): -399.713649
Enthalpy at 298.15 K (Hartree): -399.712704
Free energy at 298.15 K (Hartree): -399.760664
Heat capacity at 298.15 K (cal/mol K): 32.41
Atomization energy at 0 K (kcal/mol): -1427.3332264181
Atomization energy at 298.15 K (kcal/mol): -1434.550834936
Atomization enthalpy at 298.15 K (kcal/mol): -1442.847758934
Atomization free energy at 298.15 K (kcal/mol): -1330.0862741611