Molecule SMILES: CCC1(C)C2OCC12O
Rotational constants A, B, C (GHz): 2.32956, 1.49906, 1.12337
Dipole moment mu (Debye): 1.1859
Isotropic polarizability alpha (Bohr^3): 78.53
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0605
HOMO-LUMO gap (Hartree): 0.2826
Electronic spatial extent r2 (Bohr^2): 1180.141
Zero-point vibrational energy (Hartree): 0.180347
Internal energy at 0 K (Hartree): -424.179697
Internal energy at 298.15 K (Hartree): -424.170072
Enthalpy at 298.15 K (Hartree): -424.169128
Free energy at 298.15 K (Hartree): -424.214034
Heat capacity at 298.15 K (cal/mol K): 36.491
Atomization energy at 0 K (kcal/mol): -1957.739601231
Atomization energy at 298.15 K (kcal/mol): -1970.3638272931
Atomization enthalpy at 298.15 K (kcal/mol): -1982.218727321
Atomization free energy at 298.15 K (kcal/mol): -1816.4044941431