Molecule SMILES: CCC1C(CC1=O)C#C
Rotational constants A, B, C (GHz): 2.40293, 1.1692, 0.8467
Dipole moment mu (Debye): 1.978
Isotropic polarizability alpha (Bohr^3): 83.11
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1379.2501
Zero-point vibrational energy (Hartree): 0.156474
Internal energy at 0 K (Hartree): -385.872475
Internal energy at 298.15 K (Hartree): -385.862884
Enthalpy at 298.15 K (Hartree): -385.861939
Free energy at 298.15 K (Hartree): -385.907316
Heat capacity at 298.15 K (cal/mol K): 35.232
Atomization energy at 0 K (kcal/mol): -1901.9735039101
Atomization energy at 298.15 K (kcal/mol): -1912.8425872991
Atomization enthalpy at 298.15 K (kcal/mol): -1923.510867808
Atomization free energy at 298.15 K (kcal/mol): -1774.5816468021