Molecule SMILES: CCC1(C)C2CC1(O)C2
Rotational constants A, B, C (GHz): 2.20332, 1.50418, 1.36337
Dipole moment mu (Debye): 1.1957
Isotropic polarizability alpha (Bohr^3): 85.55
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3332
Electronic spatial extent r2 (Bohr^2): 1141.0366
Zero-point vibrational energy (Hartree): 0.205058
Internal energy at 0 K (Hartree): -388.242452
Internal energy at 298.15 K (Hartree): -388.232941
Enthalpy at 298.15 K (Hartree): -388.231996
Free energy at 298.15 K (Hartree): -388.276198
Heat capacity at 298.15 K (cal/mol K): 37.368
Atomization energy at 0 K (kcal/mol): -2133.4521613751
Atomization energy at 298.15 K (kcal/mol): -2147.9256564601
Atomization enthalpy at 298.15 K (kcal/mol): -2160.965920989
Atomization free energy at 298.15 K (kcal/mol): -1978.6312583681