Molecule SMILES: C1CC1(C=O)C#CCO
Rotational constants A, B, C (GHz): 2.71042, 0.8373, 0.70565
Dipole moment mu (Debye): 2.9078
Isotropic polarizability alpha (Bohr^3): 80.42
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1608.046
Zero-point vibrational energy (Hartree): 0.1334
Internal energy at 0 K (Hartree): -421.786839
Internal energy at 298.15 K (Hartree): -421.777116
Enthalpy at 298.15 K (Hartree): -421.776172
Free energy at 298.15 K (Hartree): -421.823273
Heat capacity at 298.15 K (cal/mol K): 33.908
Atomization energy at 0 K (kcal/mol): -1711.9029103371
Atomization energy at 298.15 K (kcal/mol): -1720.911429541
Atomization enthalpy at 298.15 K (kcal/mol): -1730.394345549
Atomization free energy at 298.15 K (kcal/mol): -1598.6256131661