Molecule SMILES: CCC1(CC1C=O)C#C
Rotational constants A, B, C (GHz): 2.34062, 1.10252, 0.89765
Dipole moment mu (Debye): 2.9883
Isotropic polarizability alpha (Bohr^3): 85.08
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1366.6424
Zero-point vibrational energy (Hartree): 0.155975
Internal energy at 0 K (Hartree): -385.859238
Internal energy at 298.15 K (Hartree): -385.849362
Enthalpy at 298.15 K (Hartree): -385.848417
Free energy at 298.15 K (Hartree): -385.894169
Heat capacity at 298.15 K (cal/mol K): 36.112
Atomization energy at 0 K (kcal/mol): -1893.6671672771
Atomization energy at 298.15 K (kcal/mol): -1904.3574106011
Atomization enthalpy at 298.15 K (kcal/mol): -1915.02569111
Atomization free energy at 298.15 K (kcal/mol): -1766.3317859791