Molecule SMILES: CCC1(C)C2CCOC12
Rotational constants A, B, C (GHz): 2.46869, 1.40156, 1.16794
Dipole moment mu (Debye): 1.4048
Isotropic polarizability alpha (Bohr^3): 85.27
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0857
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 1209.199
Zero-point vibrational energy (Hartree): 0.206067
Internal energy at 0 K (Hartree): -388.286335
Internal energy at 298.15 K (Hartree): -388.276994
Enthalpy at 298.15 K (Hartree): -388.27605
Free energy at 298.15 K (Hartree): -388.320359
Heat capacity at 298.15 K (cal/mol K): 35.724
Atomization energy at 0 K (kcal/mol): -2160.9891388221
Atomization energy at 298.15 K (kcal/mol): -2175.5693104371
Atomization enthalpy at 298.15 K (kcal/mol): -2188.610202475
Atomization free energy at 298.15 K (kcal/mol): -2006.3426833171