Molecule SMILES: CCC1CC1(C)O
Rotational constants A, B, C (GHz): 4.87395, 1.56612, 1.4352
Dipole moment mu (Debye): 1.2841
Isotropic polarizability alpha (Bohr^3): 68.11
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3244
Electronic spatial extent r2 (Bohr^2): 942.9933
Zero-point vibrational energy (Hartree): 0.169716
Internal energy at 0 K (Hartree): -310.912131
Internal energy at 298.15 K (Hartree): -310.903647
Enthalpy at 298.15 K (Hartree): -310.902703
Free energy at 298.15 K (Hartree): -310.944406
Heat capacity at 298.15 K (cal/mol K): 31.592
Atomization energy at 0 K (kcal/mol): -1734.211482796
Atomization energy at 298.15 K (kcal/mol): -1745.77396363
Atomization enthalpy at 298.15 K (kcal/mol): -1756.444126666
Atomization free energy at 298.15 K (kcal/mol): -1610.0927126321