Molecule SMILES: C#CC12CC1CO2
Rotational constants A, B, C (GHz): 6.0091, 2.23759, 1.92176
Dipole moment mu (Debye): 1.9075
Isotropic polarizability alpha (Bohr^3): 61.56
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 674.7848
Zero-point vibrational energy (Hartree): 0.100829
Internal energy at 0 K (Hartree): -307.234503
Internal energy at 298.15 K (Hartree): -307.228334
Enthalpy at 298.15 K (Hartree): -307.22739
Free energy at 298.15 K (Hartree): -307.264216
Heat capacity at 298.15 K (cal/mol K): 23.606
Atomization energy at 0 K (kcal/mol): -1310.0216738861
Atomization energy at 298.15 K (kcal/mol): -1317.7055215911
Atomization enthalpy at 298.15 K (kcal/mol): -1324.817708597
Atomization free energy at 298.15 K (kcal/mol): -1224.40811098