Molecule SMILES: C#CC12CC3C1OC23
Rotational constants A, B, C (GHz): 4.24691, 1.98368, 1.59438
Dipole moment mu (Debye): 1.8023
Isotropic polarizability alpha (Bohr^3): 68.62
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 795.4253
Zero-point vibrational energy (Hartree): 0.106243
Internal energy at 0 K (Hartree): -345.27111
Internal energy at 298.15 K (Hartree): -345.264794
Enthalpy at 298.15 K (Hartree): -345.26385
Free energy at 298.15 K (Hartree): -345.301354
Heat capacity at 298.15 K (cal/mol K): 25.175
Atomization energy at 0 K (kcal/mol): -1429.1448449011
Atomization energy at 298.15 K (kcal/mol): -1437.6256290361
Atomization enthalpy at 298.15 K (kcal/mol): -1445.330184538
Atomization free energy at 298.15 K (kcal/mol): -1334.7373708691