Molecule SMILES: CC1(C)CCC1O
Rotational constants A, B, C (GHz): 3.16662, 2.52504, 2.07045
Dipole moment mu (Debye): 1.2635
Isotropic polarizability alpha (Bohr^3): 67.09
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3296
Electronic spatial extent r2 (Bohr^2): 763.2153
Zero-point vibrational energy (Hartree): 0.170361
Internal energy at 0 K (Hartree): -310.915408
Internal energy at 298.15 K (Hartree): -310.907317
Enthalpy at 298.15 K (Hartree): -310.906373
Free energy at 298.15 K (Hartree): -310.946841
Heat capacity at 298.15 K (cal/mol K): 30.74
Atomization energy at 0 K (kcal/mol): -1736.2678297891
Atomization energy at 298.15 K (kcal/mol): -1748.07692166
Atomization enthalpy at 298.15 K (kcal/mol): -1758.747084696
Atomization free energy at 298.15 K (kcal/mol): -1611.6206970471