Molecule SMILES: C#CC(=NO)CCO
Rotational constants A, B, C (GHz): 3.51438, 1.14455, 0.87266
Dipole moment mu (Debye): 1.1136
Isotropic polarizability alpha (Bohr^3): 68.57
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0329
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 1242.0913
Zero-point vibrational energy (Hartree): 0.115546
Internal energy at 0 K (Hartree): -399.714593
Internal energy at 298.15 K (Hartree): -399.705417
Enthalpy at 298.15 K (Hartree): -399.704473
Free energy at 298.15 K (Hartree): -399.748783
Heat capacity at 298.15 K (cal/mol K): 32.157
Atomization energy at 0 K (kcal/mol): -1421.811774727
Atomization energy at 298.15 K (kcal/mol): -1429.385180848
Atomization enthalpy at 298.15 K (kcal/mol): -1437.682732355
Atomization free energy at 298.15 K (kcal/mol): -1322.6308397321