Molecule SMILES: CCC1(C)CO1
Rotational constants A, B, C (GHz): 5.34711, 2.88729, 2.39735
Dipole moment mu (Debye): 1.7595
Isotropic polarizability alpha (Bohr^3): 56.33
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0877
HOMO-LUMO gap (Hartree): 0.3465
Electronic spatial extent r2 (Bohr^2): 616.3779
Zero-point vibrational energy (Hartree): 0.141536
Internal energy at 0 K (Hartree): -271.623066
Internal energy at 298.15 K (Hartree): -271.616004
Enthalpy at 298.15 K (Hartree): -271.61506
Free energy at 298.15 K (Hartree): -271.653614
Heat capacity at 298.15 K (cal/mol K): 25.512
Atomization energy at 0 K (kcal/mol): -1457.011264573
Atomization energy at 298.15 K (kcal/mol): -1466.799777464
Atomization enthalpy at 298.15 K (kcal/mol): -1475.691579994
Atomization free energy at 298.15 K (kcal/mol): -1354.306866543