Molecule SMILES: CCC(=NO)CCC#C
Rotational constants A, B, C (GHz): 3.23156, 0.73276, 0.64044
Dipole moment mu (Debye): 0.7424
Isotropic polarizability alpha (Bohr^3): 85.4
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 1757.0647
Zero-point vibrational energy (Hartree): 0.167736
Internal energy at 0 K (Hartree): -403.082515
Internal energy at 298.15 K (Hartree): -403.071844
Enthalpy at 298.15 K (Hartree): -403.0709
Free energy at 298.15 K (Hartree): -403.119002
Heat capacity at 298.15 K (cal/mol K): 38.271
Atomization energy at 0 K (kcal/mol): -1884.8287030121
Atomization energy at 298.15 K (kcal/mol): -1895.9080019161
Atomization enthalpy at 298.15 K (kcal/mol): -1907.169905939
Atomization free energy at 298.15 K (kcal/mol): -1751.4761379131