Molecule SMILES: O=COC1COC1C#C
Rotational constants A, B, C (GHz): 2.44524, 1.24071, 0.89484
Dipole moment mu (Debye): 2.6245
Isotropic polarizability alpha (Bohr^3): 68.55
HOMO energy (Hartree): -0.2719
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1247.0003
Zero-point vibrational energy (Hartree): 0.109856
Internal energy at 0 K (Hartree): -457.715229
Internal energy at 298.15 K (Hartree): -457.706397
Enthalpy at 298.15 K (Hartree): -457.705453
Free energy at 298.15 K (Hartree): -457.750632
Heat capacity at 298.15 K (cal/mol K): 30.423
Atomization energy at 0 K (kcal/mol): -1530.6337579981
Atomization energy at 298.15 K (kcal/mol): -1538.4236547241
Atomization enthalpy at 298.15 K (kcal/mol): -1546.720578722
Atomization free energy at 298.15 K (kcal/mol): -1429.8244371481