Molecule SMILES: CCOC12CC1CC2C
Rotational constants A, B, C (GHz): 2.83851, 1.07892, 0.91792
Dipole moment mu (Debye): 0.8233
Isotropic polarizability alpha (Bohr^3): 86.61
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3251
Electronic spatial extent r2 (Bohr^2): 1418.1769
Zero-point vibrational energy (Hartree): 0.204309
Internal energy at 0 K (Hartree): -388.261151
Internal energy at 298.15 K (Hartree): -388.251337
Enthalpy at 298.15 K (Hartree): -388.250393
Free energy at 298.15 K (Hartree): -388.29611
Heat capacity at 298.15 K (cal/mol K): 36.875
Atomization energy at 0 K (kcal/mol): -2145.185952166
Atomization energy at 298.15 K (kcal/mol): -2159.469312024
Atomization enthalpy at 298.15 K (kcal/mol): -2172.510204062
Atomization free energy at 298.15 K (kcal/mol): -1991.126217576