Molecule SMILES: CCCC(=NO)C#C
Rotational constants A, B, C (GHz): 3.45364, 1.13871, 0.87005
Dipole moment mu (Debye): 0.2935
Isotropic polarizability alpha (Bohr^3): 75.98
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1307.6756
Zero-point vibrational energy (Hartree): 0.139005
Internal energy at 0 K (Hartree): -363.794652
Internal energy at 298.15 K (Hartree): -363.785273
Enthalpy at 298.15 K (Hartree): -363.784328
Free energy at 298.15 K (Hartree): -363.829028
Heat capacity at 298.15 K (cal/mol K): 33.395
Atomization energy at 0 K (kcal/mol): -1608.382750607
Atomization energy at 298.15 K (kcal/mol): -1617.6065053981
Atomization enthalpy at 298.15 K (kcal/mol): -1627.089421406
Atomization free energy at 298.15 K (kcal/mol): -1496.203594186