Molecule SMILES: C1CC1(C#CCC=O)O
Rotational constants A, B, C (GHz): 4.25295, 0.6173, 0.58783
Dipole moment mu (Debye): 2.3523
Isotropic polarizability alpha (Bohr^3): 80.57
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1867.3832
Zero-point vibrational energy (Hartree): 0.132353
Internal energy at 0 K (Hartree): -421.785992
Internal energy at 298.15 K (Hartree): -421.776188
Enthalpy at 298.15 K (Hartree): -421.775244
Free energy at 298.15 K (Hartree): -421.822992
Heat capacity at 298.15 K (cal/mol K): 34.316
Atomization energy at 0 K (kcal/mol): -1711.3714102141
Atomization energy at 298.15 K (kcal/mol): -1720.3291011891
Atomization enthalpy at 298.15 K (kcal/mol): -1729.812017197
Atomization free energy at 298.15 K (kcal/mol): -1598.4492831371