Molecule SMILES: CC1(C#C)C2COCC12
Rotational constants A, B, C (GHz): 3.5797, 1.18681, 1.14901
Dipole moment mu (Debye): 0.9367
Isotropic polarizability alpha (Bohr^3): 82.07
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0517
HOMO-LUMO gap (Hartree): 0.2941
Electronic spatial extent r2 (Bohr^2): 1148.0395
Zero-point vibrational energy (Hartree): 0.158968
Internal energy at 0 K (Hartree): -385.849375
Internal energy at 298.15 K (Hartree): -385.840857
Enthalpy at 298.15 K (Hartree): -385.839913
Free energy at 298.15 K (Hartree): -385.882027
Heat capacity at 298.15 K (cal/mol K): 33.055
Atomization energy at 0 K (kcal/mol): -1887.4780460101
Atomization energy at 298.15 K (kcal/mol): -1899.0204465561
Atomization enthalpy at 298.15 K (kcal/mol): -1909.689354574
Atomization free energy at 298.15 K (kcal/mol): -1758.7125717011