Molecule SMILES: CC1CCC1(C=O)C#C
Rotational constants A, B, C (GHz): 1.95603, 1.45721, 1.28933
Dipole moment mu (Debye): 2.2271
Isotropic polarizability alpha (Bohr^3): 82.39
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1143.5525
Zero-point vibrational energy (Hartree): 0.156464
Internal energy at 0 K (Hartree): -385.859668
Internal energy at 298.15 K (Hartree): -385.850127
Enthalpy at 298.15 K (Hartree): -385.849183
Free energy at 298.15 K (Hartree): -385.893969
Heat capacity at 298.15 K (cal/mol K): 35.336
Atomization energy at 0 K (kcal/mol): -1893.9369961471
Atomization energy at 298.15 K (kcal/mol): -1904.8374549861
Atomization enthalpy at 298.15 K (kcal/mol): -1915.506363004
Atomization free energy at 298.15 K (kcal/mol): -1766.2062841791