Molecule SMILES: CCC1C2C(C)OC12C
Rotational constants A, B, C (GHz): 2.06142, 1.49191, 1.03238
Dipole moment mu (Debye): 1.3942
Isotropic polarizability alpha (Bohr^3): 86.56
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0841
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 1294.176
Zero-point vibrational energy (Hartree): 0.204074
Internal energy at 0 K (Hartree): -388.265215
Internal energy at 298.15 K (Hartree): -388.255307
Enthalpy at 298.15 K (Hartree): -388.254363
Free energy at 298.15 K (Hartree): -388.299458
Heat capacity at 298.15 K (cal/mol K): 37.592
Atomization energy at 0 K (kcal/mol): -2147.7361487421
Atomization energy at 298.15 K (kcal/mol): -2161.9605227541
Atomization enthalpy at 298.15 K (kcal/mol): -2175.001414792
Atomization free energy at 298.15 K (kcal/mol): -1993.2271177081