Molecule SMILES: CCC1COC1(C)CC
Rotational constants A, B, C (GHz): 2.9645, 0.95301, 0.90054
Dipole moment mu (Debye): 1.6967
Isotropic polarizability alpha (Bohr^3): 88.77
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3183
Electronic spatial extent r2 (Bohr^2): 1508.9789
Zero-point vibrational energy (Hartree): 0.226999
Internal energy at 0 K (Hartree): -389.491677
Internal energy at 298.15 K (Hartree): -389.480778
Enthalpy at 298.15 K (Hartree): -389.479834
Free energy at 298.15 K (Hartree): -389.528192
Heat capacity at 298.15 K (cal/mol K): 40.021
Atomization energy at 0 K (kcal/mol): -2289.500471986
Atomization energy at 298.15 K (kcal/mol): -2304.880090067
Atomization enthalpy at 298.15 K (kcal/mol): -2319.106974115
Atomization free energy at 298.15 K (kcal/mol): -2123.046179628