Molecule SMILES: O=CC1C2OC2C1C#C
Rotational constants A, B, C (GHz): 2.01406, 1.74725, 1.11596
Dipole moment mu (Debye): 3.1232
Isotropic polarizability alpha (Bohr^3): 71.12
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1076.3352
Zero-point vibrational energy (Hartree): 0.109976
Internal energy at 0 K (Hartree): -420.549282
Internal energy at 298.15 K (Hartree): -420.541076
Enthalpy at 298.15 K (Hartree): -420.540132
Free energy at 298.15 K (Hartree): -420.582719
Heat capacity at 298.15 K (cal/mol K): 30.004
Atomization energy at 0 K (kcal/mol): -1563.1763747381
Atomization energy at 298.15 K (kcal/mol): -1571.359719607
Atomization enthalpy at 298.15 K (kcal/mol): -1579.6566436051
Atomization free energy at 298.15 K (kcal/mol): -1461.3893948661