Molecule SMILES: CC1(CCC1CO)C#C
Rotational constants A, B, C (GHz): 2.34115, 1.1294, 1.00129
Dipole moment mu (Debye): 1.434
Isotropic polarizability alpha (Bohr^3): 85.02
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0497
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 1321.6771
Zero-point vibrational energy (Hartree): 0.180245
Internal energy at 0 K (Hartree): -387.042912
Internal energy at 298.15 K (Hartree): -387.03283
Enthalpy at 298.15 K (Hartree): -387.031886
Free energy at 298.15 K (Hartree): -387.077665
Heat capacity at 298.15 K (cal/mol K): 37.841
Atomization energy at 0 K (kcal/mol): -2008.5816354291
Atomization energy at 298.15 K (kcal/mol): -2020.9197173871
Atomization enthalpy at 298.15 K (kcal/mol): -2032.774617415
Atomization free energy at 298.15 K (kcal/mol): -1867.7635957571