Molecule SMILES: CC#CC(=NO)CCO
Rotational constants A, B, C (GHz): 2.0071, 0.88747, 0.64237
Dipole moment mu (Debye): 1.5261
Isotropic polarizability alpha (Bohr^3): 84.4
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 1730.7406
Zero-point vibrational energy (Hartree): 0.14413
Internal energy at 0 K (Hartree): -439.015193
Internal energy at 298.15 K (Hartree): -439.004194
Enthalpy at 298.15 K (Hartree): -439.00325
Free energy at 298.15 K (Hartree): -439.053851
Heat capacity at 298.15 K (cal/mol K): 37.091
Atomization energy at 0 K (kcal/mol): -1706.2503092651
Atomization energy at 298.15 K (kcal/mol): -1715.3460522201
Atomization enthalpy at 298.15 K (kcal/mol): -1725.421964233
Atomization free energy at 298.15 K (kcal/mol): -1587.3750043051