Molecule SMILES: CCC1(C)COCO1
Rotational constants A, B, C (GHz): 3.15395, 1.64433, 1.51532
Dipole moment mu (Debye): 1.1766
Isotropic polarizability alpha (Bohr^3): 70.36
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.3323
Electronic spatial extent r2 (Bohr^2): 972.7256
Zero-point vibrational energy (Hartree): 0.176582
Internal energy at 0 K (Hartree): -386.150673
Internal energy at 298.15 K (Hartree): -386.14204
Enthalpy at 298.15 K (Hartree): -386.141096
Free energy at 298.15 K (Hartree): -386.183897
Heat capacity at 298.15 K (cal/mol K): 31.83
Atomization energy at 0 K (kcal/mol): -1843.374830963
Atomization energy at 298.15 K (kcal/mol): -1855.7323657001
Atomization enthalpy at 298.15 K (kcal/mol): -1866.994897232
Atomization free energy at 298.15 K (kcal/mol): -1710.4684247631