Molecule SMILES: CC#CC(C)C(C)=NO
Rotational constants A, B, C (GHz): 2.61492, 0.85503, 0.72464
Dipole moment mu (Debye): 0.7388
Isotropic polarizability alpha (Bohr^3): 87.67
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2544
Electronic spatial extent r2 (Bohr^2): 1644.7726
Zero-point vibrational energy (Hartree): 0.166568
Internal energy at 0 K (Hartree): -403.094393
Internal energy at 298.15 K (Hartree): -403.082905
Enthalpy at 298.15 K (Hartree): -403.08196
Free energy at 298.15 K (Hartree): -403.133165
Heat capacity at 298.15 K (cal/mol K): 39.316
Atomization energy at 0 K (kcal/mol): -1892.2822549141
Atomization energy at 298.15 K (kcal/mol): -1902.8488789651
Atomization enthalpy at 298.15 K (kcal/mol): -1914.110155479
Atomization free energy at 298.15 K (kcal/mol): -1760.3635478801