Molecule SMILES: CC(C)C1(C)CC2OC12
Rotational constants A, B, C (GHz): 2.48084, 1.32164, 1.22285
Dipole moment mu (Debye): 1.6952
Isotropic polarizability alpha (Bohr^3): 84.34
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3263
Electronic spatial extent r2 (Bohr^2): 1199.5129
Zero-point vibrational energy (Hartree): 0.203941
Internal energy at 0 K (Hartree): -388.261014
Internal energy at 298.15 K (Hartree): -388.251409
Enthalpy at 298.15 K (Hartree): -388.250465
Free energy at 298.15 K (Hartree): -388.294805
Heat capacity at 298.15 K (cal/mol K): 37.422
Atomization energy at 0 K (kcal/mol): -2145.0999834331
Atomization energy at 298.15 K (kcal/mol): -2159.5144926721
Atomization enthalpy at 298.15 K (kcal/mol): -2172.55538471
Atomization free energy at 298.15 K (kcal/mol): -1990.3073183311