Molecule SMILES: O=CC1=CC(OC1)C#C
Rotational constants A, B, C (GHz): 4.13804, 0.95516, 0.8687
Dipole moment mu (Debye): 2.8574
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.0722
HOMO-LUMO gap (Hartree): 0.1897
Electronic spatial extent r2 (Bohr^2): 1302.5886
Zero-point vibrational energy (Hartree): 0.110709
Internal energy at 0 K (Hartree): -420.596995
Internal energy at 298.15 K (Hartree): -420.588572
Enthalpy at 298.15 K (Hartree): -420.587627
Free energy at 298.15 K (Hartree): -420.63082
Heat capacity at 298.15 K (cal/mol K): 30.097
Atomization energy at 0 K (kcal/mol): -1593.116711655
Atomization energy at 298.15 K (kcal/mol): -1601.163887071
Atomization enthalpy at 298.15 K (kcal/mol): -1609.46018356
Atomization free energy at 298.15 K (kcal/mol): -1491.573205275