Molecule SMILES: CC1CC(C#C)C1C=O
Rotational constants A, B, C (GHz): 2.16151, 1.3815, 0.95056
Dipole moment mu (Debye): 2.9278
Isotropic polarizability alpha (Bohr^3): 82.21
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1267.2252
Zero-point vibrational energy (Hartree): 0.15672
Internal energy at 0 K (Hartree): -385.856231
Internal energy at 298.15 K (Hartree): -385.846714
Enthalpy at 298.15 K (Hartree): -385.845769
Free energy at 298.15 K (Hartree): -385.891054
Heat capacity at 298.15 K (cal/mol K): 34.9
Atomization energy at 0 K (kcal/mol): -1891.780247714
Atomization energy at 298.15 K (kcal/mol): -1902.6957667691
Atomization enthalpy at 298.15 K (kcal/mol): -1913.364047278
Atomization free energy at 298.15 K (kcal/mol): -1764.3770954441