Molecule SMILES: CC#CC(=NO)C
Rotational constants A, B, C (GHz): 7.73481, 1.18757, 1.0428
Dipole moment mu (Debye): 0.9081
Isotropic polarizability alpha (Bohr^3): 69.69
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 1093.1501
Zero-point vibrational energy (Hartree): 0.110277
Internal energy at 0 K (Hartree): -324.519277
Internal energy at 298.15 K (Hartree): -324.510558
Enthalpy at 298.15 K (Hartree): -324.509614
Free energy at 298.15 K (Hartree): -324.554872
Heat capacity at 298.15 K (cal/mol K): 28.751
Atomization energy at 0 K (kcal/mol): -1339.773130594
Atomization energy at 298.15 K (kcal/mol): -1346.7447555841
Atomization enthalpy at 298.15 K (kcal/mol): -1354.449938595
Atomization free energy at 298.15 K (kcal/mol): -1250.8569878211