Molecule SMILES: CC1(C)COCC11CO1
Rotational constants A, B, C (GHz): 2.07124, 1.81183, 1.34494
Dipole moment mu (Debye): 1.5923
Isotropic polarizability alpha (Bohr^3): 77.04
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3303
Electronic spatial extent r2 (Bohr^2): 1070.1163
Zero-point vibrational energy (Hartree): 0.181454
Internal energy at 0 K (Hartree): -424.214244
Internal energy at 298.15 K (Hartree): -424.205184
Enthalpy at 298.15 K (Hartree): -424.20424
Free energy at 298.15 K (Hartree): -424.247722
Heat capacity at 298.15 K (cal/mol K): 34.736
Atomization energy at 0 K (kcal/mol): -1979.4181546541
Atomization energy at 298.15 K (kcal/mol): -1992.396923301
Atomization enthalpy at 298.15 K (kcal/mol): -2004.2518233291
Atomization free energy at 298.15 K (kcal/mol): -1837.544017335