Molecule SMILES: CC1(CC(=O)C1O)C#C
Rotational constants A, B, C (GHz): 2.72801, 1.24368, 1.12249
Dipole moment mu (Debye): 1.6754
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1146.0546
Zero-point vibrational energy (Hartree): 0.132057
Internal energy at 0 K (Hartree): -421.79627
Internal energy at 298.15 K (Hartree): -421.786736
Enthalpy at 298.15 K (Hartree): -421.785792
Free energy at 298.15 K (Hartree): -421.830304
Heat capacity at 298.15 K (cal/mol K): 35.187
Atomization energy at 0 K (kcal/mol): -1717.8209477161
Atomization energy at 298.15 K (kcal/mol): -1726.9480661211
Atomization enthalpy at 298.15 K (kcal/mol): -1736.4309821291
Atomization free energy at 298.15 K (kcal/mol): -1603.037628945