Molecule SMILES: CN(C)CC#CC=O
Rotational constants A, B, C (GHz): 7.28433, 0.72987, 0.68448
Dipole moment mu (Debye): 3.8713
Isotropic polarizability alpha (Bohr^3): 77.48
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0602
HOMO-LUMO gap (Hartree): 0.1701
Electronic spatial extent r2 (Bohr^2): 1607.0917
Zero-point vibrational energy (Hartree): 0.139215
Internal energy at 0 K (Hartree): -363.820561
Internal energy at 298.15 K (Hartree): -363.811058
Enthalpy at 298.15 K (Hartree): -363.810114
Free energy at 298.15 K (Hartree): -363.85588
Heat capacity at 298.15 K (cal/mol K): 31.972
Atomization energy at 0 K (kcal/mol): -1624.640881288
Atomization energy at 298.15 K (kcal/mol): -1633.786824963
Atomization enthalpy at 298.15 K (kcal/mol): -1643.27036848
Atomization free energy at 298.15 K (kcal/mol): -1513.053465854