Molecule SMILES: CCC1CC(C)(O1)C#C
Rotational constants A, B, C (GHz): 3.288, 0.95906, 0.8995
Dipole moment mu (Debye): 1.5853
Isotropic polarizability alpha (Bohr^3): 85.59
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2826
Electronic spatial extent r2 (Bohr^2): 1429.4541
Zero-point vibrational energy (Hartree): 0.179389
Internal energy at 0 K (Hartree): -387.052704
Internal energy at 298.15 K (Hartree): -387.042614
Enthalpy at 298.15 K (Hartree): -387.04167
Free energy at 298.15 K (Hartree): -387.087923
Heat capacity at 298.15 K (cal/mol K): 37.535
Atomization energy at 0 K (kcal/mol): -2014.7262035571
Atomization energy at 298.15 K (kcal/mol): -2027.0592654431
Atomization enthalpy at 298.15 K (kcal/mol): -2038.914165471
Atomization free energy at 298.15 K (kcal/mol): -1874.2005830791