Molecule SMILES: CC(C)C1CCCOC1
Rotational constants A, B, C (GHz): 2.95227, 1.05874, 0.82937
Dipole moment mu (Debye): 1.3483
Isotropic polarizability alpha (Bohr^3): 88.95
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3226
Electronic spatial extent r2 (Bohr^2): 1483.12
Zero-point vibrational energy (Hartree): 0.230044
Internal energy at 0 K (Hartree): -389.51103
Internal energy at 298.15 K (Hartree): -389.501327
Enthalpy at 298.15 K (Hartree): -389.500383
Free energy at 298.15 K (Hartree): -389.545582
Heat capacity at 298.15 K (cal/mol K): 37.493
Atomization energy at 0 K (kcal/mol): -2301.6446536631
Atomization energy at 298.15 K (kcal/mol): -2317.7747725081
Atomization enthalpy at 298.15 K (kcal/mol): -2332.001656556
Atomization free energy at 298.15 K (kcal/mol): -2133.9585611381