Molecule SMILES: CC1(C)C2OC2C1CO
Rotational constants A, B, C (GHz): 2.3122, 1.33865, 1.14033
Dipole moment mu (Debye): 1.7983
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0614
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 1201.8226
Zero-point vibrational energy (Hartree): 0.180402
Internal energy at 0 K (Hartree): -424.185517
Internal energy at 298.15 K (Hartree): -424.175937
Enthalpy at 298.15 K (Hartree): -424.174993
Free energy at 298.15 K (Hartree): -424.219523
Heat capacity at 298.15 K (cal/mol K): 36.309
Atomization energy at 0 K (kcal/mol): -1961.3917036111
Atomization energy at 298.15 K (kcal/mol): -1974.044167578
Atomization enthalpy at 298.15 K (kcal/mol): -1985.899067606
Atomization free energy at 298.15 K (kcal/mol): -1819.848891044