Molecule SMILES: CCC1(CCC1)CO
Rotational constants A, B, C (GHz): 2.43776, 1.7886, 1.31405
Dipole moment mu (Debye): 1.2763
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3341
Electronic spatial extent r2 (Bohr^2): 1062.1358
Zero-point vibrational energy (Hartree): 0.19971
Internal energy at 0 K (Hartree): -350.195239
Internal energy at 298.15 K (Hartree): -350.185933
Enthalpy at 298.15 K (Hartree): -350.184989
Free energy at 298.15 K (Hartree): -350.229055
Heat capacity at 298.15 K (cal/mol K): 34.691
Atomization energy at 0 K (kcal/mol): -2007.6736299061
Atomization energy at 298.15 K (kcal/mol): -2021.386584083
Atomization enthalpy at 298.15 K (kcal/mol): -2033.835107625
Atomization free energy at 298.15 K (kcal/mol): -1862.0237709341