Molecule SMILES: COC1(CCC1)CC#C
Rotational constants A, B, C (GHz): 2.18403, 1.3863, 1.03506
Dipole moment mu (Debye): 1.318
Isotropic polarizability alpha (Bohr^3): 84.11
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0505
HOMO-LUMO gap (Hartree): 0.2949
Electronic spatial extent r2 (Bohr^2): 1255.106
Zero-point vibrational energy (Hartree): 0.180063
Internal energy at 0 K (Hartree): -387.03746
Internal energy at 298.15 K (Hartree): -387.027628
Enthalpy at 298.15 K (Hartree): -387.026684
Free energy at 298.15 K (Hartree): -387.072215
Heat capacity at 298.15 K (cal/mol K): 36.763
Atomization energy at 0 K (kcal/mol): -2005.1604563611
Atomization energy at 298.15 K (kcal/mol): -2017.655415569
Atomization enthalpy at 298.15 K (kcal/mol): -2029.510315597
Atomization free energy at 298.15 K (kcal/mol): -1864.3436717071