Molecule SMILES: CCC12CC1(CO2)C#C
Rotational constants A, B, C (GHz): 2.76839, 1.22364, 1.01651
Dipole moment mu (Debye): 0.9057
Isotropic polarizability alpha (Bohr^3): 84.15
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 1250.419
Zero-point vibrational energy (Hartree): 0.157052
Internal energy at 0 K (Hartree): -385.823801
Internal energy at 298.15 K (Hartree): -385.814647
Enthalpy at 298.15 K (Hartree): -385.813703
Free energy at 298.15 K (Hartree): -385.857748
Heat capacity at 298.15 K (cal/mol K): 34.56
Atomization energy at 0 K (kcal/mol): -1871.4301308441
Atomization energy at 298.15 K (kcal/mol): -1882.5734356661
Atomization enthalpy at 298.15 K (kcal/mol): -1893.242343684
Atomization free energy at 298.15 K (kcal/mol): -1743.4772806901