Molecule SMILES: CC1CCC1(C)O
Rotational constants A, B, C (GHz): 3.15426, 2.51068, 2.04398
Dipole moment mu (Debye): 1.2493
Isotropic polarizability alpha (Bohr^3): 67.11
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3273
Electronic spatial extent r2 (Bohr^2): 769.6888
Zero-point vibrational energy (Hartree): 0.170399
Internal energy at 0 K (Hartree): -310.918831
Internal energy at 298.15 K (Hartree): -310.910861
Enthalpy at 298.15 K (Hartree): -310.909916
Free energy at 298.15 K (Hartree): -310.95008
Heat capacity at 298.15 K (cal/mol K): 30.701
Atomization energy at 0 K (kcal/mol): -1738.4157930961
Atomization energy at 298.15 K (kcal/mol): -1750.3008135561
Atomization enthalpy at 298.15 K (kcal/mol): -1760.970349083
Atomization free energy at 298.15 K (kcal/mol): -1613.6531986981