Molecule SMILES: CC1(CC#C)COCO1
Rotational constants A, B, C (GHz): 2.96445, 1.17802, 1.0893
Dipole moment mu (Debye): 1.3627
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0496
HOMO-LUMO gap (Hartree): 0.3
Electronic spatial extent r2 (Bohr^2): 1199.2473
Zero-point vibrational energy (Hartree): 0.15734
Internal energy at 0 K (Hartree): -422.995305
Internal energy at 298.15 K (Hartree): -422.986042
Enthalpy at 298.15 K (Hartree): -422.985098
Free energy at 298.15 K (Hartree): -423.02966
Heat capacity at 298.15 K (cal/mol K): 34.222
Atomization energy at 0 K (kcal/mol): -1842.374581617
Atomization energy at 298.15 K (kcal/mol): -1853.4488604491
Atomization enthalpy at 298.15 K (kcal/mol): -1864.117768467
Atomization free energy at 298.15 K (kcal/mol): -1714.4217314631