Molecule SMILES: CCC1(O)C2CC(C)C12
Rotational constants A, B, C (GHz): 2.44466, 1.24579, 1.09916
Dipole moment mu (Debye): 1.2971
Isotropic polarizability alpha (Bohr^3): 85.69
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 1278.7117
Zero-point vibrational energy (Hartree): 0.204533
Internal energy at 0 K (Hartree): -388.261398
Internal energy at 298.15 K (Hartree): -388.25164
Enthalpy at 298.15 K (Hartree): -388.250696
Free energy at 298.15 K (Hartree): -388.295442
Heat capacity at 298.15 K (cal/mol K): 37.852
Atomization energy at 0 K (kcal/mol): -2145.340946889
Atomization energy at 298.15 K (kcal/mol): -2159.659447251
Atomization enthalpy at 298.15 K (kcal/mol): -2172.700339289
Atomization free energy at 298.15 K (kcal/mol): -1990.707041564