Molecule SMILES: CC1C2OC(OC12)C#C
Rotational constants A, B, C (GHz): 4.41275, 1.15186, 1.13671
Dipole moment mu (Debye): 1.242
Isotropic polarizability alpha (Bohr^3): 73.67
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1129.3463
Zero-point vibrational energy (Hartree): 0.134372
Internal energy at 0 K (Hartree): -421.761011
Internal energy at 298.15 K (Hartree): -421.752652
Enthalpy at 298.15 K (Hartree): -421.751708
Free energy at 298.15 K (Hartree): -421.794187
Heat capacity at 298.15 K (cal/mol K): 31.267
Atomization energy at 0 K (kcal/mol): -1695.6956078851
Atomization energy at 298.15 K (kcal/mol): -1705.560049365
Atomization enthalpy at 298.15 K (kcal/mol): -1715.042965373
Atomization free energy at 298.15 K (kcal/mol): -1580.373886392