Molecule SMILES: CC1(C)CCC1(O)CO
Rotational constants A, B, C (GHz): 2.37814, 1.25223, 1.23123
Dipole moment mu (Debye): 2.2422
Isotropic polarizability alpha (Bohr^3): 81.25
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.062
HOMO-LUMO gap (Hartree): 0.3069
Electronic spatial extent r2 (Bohr^2): 1215.4897
Zero-point vibrational energy (Hartree): 0.203652
Internal energy at 0 K (Hartree): -425.419812
Internal energy at 298.15 K (Hartree): -425.409577
Enthalpy at 298.15 K (Hartree): -425.408633
Free energy at 298.15 K (Hartree): -425.453861
Heat capacity at 298.15 K (cal/mol K): 39.835
Atomization energy at 0 K (kcal/mol): -2108.0713048521
Atomization energy at 298.15 K (kcal/mol): -2122.0898559121
Atomization enthalpy at 298.15 K (kcal/mol): -2135.1307479501
Atomization free energy at 298.15 K (kcal/mol): -1953.1845134001