Molecule SMILES: CC1C2C(C)OC12CO
Rotational constants A, B, C (GHz): 2.79714, 1.21968, 1.01496
Dipole moment mu (Debye): 1.1775
Isotropic polarizability alpha (Bohr^3): 78.95
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.3003
Electronic spatial extent r2 (Bohr^2): 1268.4739
Zero-point vibrational energy (Hartree): 0.180869
Internal energy at 0 K (Hartree): -424.184443
Internal energy at 298.15 K (Hartree): -424.174787
Enthalpy at 298.15 K (Hartree): -424.173843
Free energy at 298.15 K (Hartree): -424.218696
Heat capacity at 298.15 K (cal/mol K): 36.188
Atomization energy at 0 K (kcal/mol): -1960.7177589451
Atomization energy at 298.15 K (kcal/mol): -1973.322532228
Atomization enthalpy at 298.15 K (kcal/mol): -1985.177432256
Atomization free energy at 298.15 K (kcal/mol): -1819.3299411011