Molecule SMILES: CCC(=NO)CC#CC
Rotational constants A, B, C (GHz): 2.75848, 0.75233, 0.67639
Dipole moment mu (Debye): 0.7631
Isotropic polarizability alpha (Bohr^3): 87.49
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 1766.7606
Zero-point vibrational energy (Hartree): 0.167553
Internal energy at 0 K (Hartree): -403.093186
Internal energy at 298.15 K (Hartree): -403.082017
Enthalpy at 298.15 K (Hartree): -403.081073
Free energy at 298.15 K (Hartree): -403.131528
Heat capacity at 298.15 K (cal/mol K): 38.432
Atomization energy at 0 K (kcal/mol): -1891.5248515511
Atomization energy at 298.15 K (kcal/mol): -1902.2916509731
Atomization enthalpy at 298.15 K (kcal/mol): -1913.553554996
Atomization free energy at 298.15 K (kcal/mol): -1759.3363156471