Molecule SMILES: CCOC1(C)C2CCC12
Rotational constants A, B, C (GHz): 2.36001, 1.35047, 1.03407
Dipole moment mu (Debye): 1.0083
Isotropic polarizability alpha (Bohr^3): 86.03
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0861
HOMO-LUMO gap (Hartree): 0.3228
Electronic spatial extent r2 (Bohr^2): 1293.9174
Zero-point vibrational energy (Hartree): 0.204673
Internal energy at 0 K (Hartree): -388.260928
Internal energy at 298.15 K (Hartree): -388.251299
Enthalpy at 298.15 K (Hartree): -388.250355
Free energy at 298.15 K (Hartree): -388.295318
Heat capacity at 298.15 K (cal/mol K): 36.6
Atomization energy at 0 K (kcal/mol): -2145.046017659
Atomization energy at 298.15 K (kcal/mol): -2159.445466682
Atomization enthalpy at 298.15 K (kcal/mol): -2172.48635872
Atomization free energy at 298.15 K (kcal/mol): -1990.629230448