Molecule SMILES: CC(O)C#CCC1CC1
Rotational constants A, B, C (GHz): 4.26568, 0.59019, 0.5434
Dipole moment mu (Debye): 1.7487
Isotropic polarizability alpha (Bohr^3): 88.72
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0423
HOMO-LUMO gap (Hartree): 0.2899
Electronic spatial extent r2 (Bohr^2): 2084.4953
Zero-point vibrational energy (Hartree): 0.18047
Internal energy at 0 K (Hartree): -387.048875
Internal energy at 298.15 K (Hartree): -387.038319
Enthalpy at 298.15 K (Hartree): -387.037375
Free energy at 298.15 K (Hartree): -387.087062
Heat capacity at 298.15 K (cal/mol K): 37.615
Atomization energy at 0 K (kcal/mol): -2012.3234715961
Atomization energy at 298.15 K (kcal/mol): -2024.364114288
Atomization enthalpy at 298.15 K (kcal/mol): -2036.219014316
Atomization free energy at 298.15 K (kcal/mol): -1873.66029783