Molecule SMILES: CC1(CC1)CCO
Rotational constants A, B, C (GHz): 4.9338, 1.4686, 1.32385
Dipole moment mu (Debye): 1.3838
Isotropic polarizability alpha (Bohr^3): 67.46
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3413
Electronic spatial extent r2 (Bohr^2): 973.1974
Zero-point vibrational energy (Hartree): 0.170594
Internal energy at 0 K (Hartree): -310.90496
Internal energy at 298.15 K (Hartree): -310.896582
Enthalpy at 298.15 K (Hartree): -310.895638
Free energy at 298.15 K (Hartree): -310.937505
Heat capacity at 298.15 K (cal/mol K): 30.722
Atomization energy at 0 K (kcal/mol): -1729.7116157571
Atomization energy at 298.15 K (kcal/mol): -1741.3406125451
Atomization enthalpy at 298.15 K (kcal/mol): -1752.010775581
Atomization free energy at 298.15 K (kcal/mol): -1605.762273023