Molecule SMILES: C#CC1(CC1)OC=O
Rotational constants A, B, C (GHz): 3.01364, 1.65582, 1.20621
Dipole moment mu (Debye): 3.9264
Isotropic polarizability alpha (Bohr^3): 65.18
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.2613
Electronic spatial extent r2 (Bohr^2): 978.3711
Zero-point vibrational energy (Hartree): 0.104153
Internal energy at 0 K (Hartree): -382.506584
Internal energy at 298.15 K (Hartree): -382.498553
Enthalpy at 298.15 K (Hartree): -382.497609
Free energy at 298.15 K (Hartree): -382.53937
Heat capacity at 298.15 K (cal/mol K): 28.785
Atomization energy at 0 K (kcal/mol): -1440.231046404
Atomization energy at 298.15 K (kcal/mol): -1447.635025095
Atomization enthalpy at 298.15 K (kcal/mol): -1455.339580597
Atomization free energy at 298.15 K (kcal/mol): -1347.162676578