Molecule SMILES: CC1CCC1(CO)C#C
Rotational constants A, B, C (GHz): 1.98956, 1.33801, 1.1943
Dipole moment mu (Debye): 1.505
Isotropic polarizability alpha (Bohr^3): 84.74
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0417
HOMO-LUMO gap (Hartree): 0.2965
Electronic spatial extent r2 (Bohr^2): 1222.6318
Zero-point vibrational energy (Hartree): 0.180822
Internal energy at 0 K (Hartree): -387.046925
Internal energy at 298.15 K (Hartree): -387.037088
Enthalpy at 298.15 K (Hartree): -387.036143
Free energy at 298.15 K (Hartree): -387.081123
Heat capacity at 298.15 K (cal/mol K): 37.467
Atomization energy at 0 K (kcal/mol): -2011.0998290461
Atomization energy at 298.15 K (kcal/mol): -2023.5916507091
Atomization enthalpy at 298.15 K (kcal/mol): -2035.445923228
Atomization free energy at 298.15 K (kcal/mol): -1869.9335218791