Molecule SMILES: CCC1(C)CC11COC1
Rotational constants A, B, C (GHz): 3.06208, 1.06839, 0.95033
Dipole moment mu (Debye): 1.9942
Isotropic polarizability alpha (Bohr^3): 85.95
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0662
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 1367.9192
Zero-point vibrational energy (Hartree): 0.204352
Internal energy at 0 K (Hartree): -388.260971
Internal energy at 298.15 K (Hartree): -388.251101
Enthalpy at 298.15 K (Hartree): -388.250156
Free energy at 298.15 K (Hartree): -388.295593
Heat capacity at 298.15 K (cal/mol K): 36.969
Atomization energy at 0 K (kcal/mol): -2145.073000546
Atomization energy at 298.15 K (kcal/mol): -2159.3212199001
Atomization enthalpy at 298.15 K (kcal/mol): -2172.361484429
Atomization free energy at 298.15 K (kcal/mol): -1990.8017954231