Molecule SMILES: O=COCC1CC1C#C
Rotational constants A, B, C (GHz): 3.56154, 0.79369, 0.73815
Dipole moment mu (Debye): 3.6792
Isotropic polarizability alpha (Bohr^3): 76.48
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1526.4865
Zero-point vibrational energy (Hartree): 0.133673
Internal energy at 0 K (Hartree): -421.798052
Internal energy at 298.15 K (Hartree): -421.788799
Enthalpy at 298.15 K (Hartree): -421.787855
Free energy at 298.15 K (Hartree): -421.833427
Heat capacity at 298.15 K (cal/mol K): 32.919
Atomization energy at 0 K (kcal/mol): -1718.939168754
Atomization energy at 298.15 K (kcal/mol): -1728.242617188
Atomization enthalpy at 298.15 K (kcal/mol): -1737.725533196
Atomization free energy at 298.15 K (kcal/mol): -1604.997339552