Molecule SMILES: CC1=CCC2(C)OC12C
Rotational constants A, B, C (GHz): 2.54189, 1.60564, 1.15356
Dipole moment mu (Debye): 1.7323
Isotropic polarizability alpha (Bohr^3): 84.12
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1153.5491
Zero-point vibrational energy (Hartree): 0.180398
Internal energy at 0 K (Hartree): -387.105823
Internal energy at 298.15 K (Hartree): -387.096441
Enthalpy at 298.15 K (Hartree): -387.095497
Free energy at 298.15 K (Hartree): -387.13912
Heat capacity at 298.15 K (cal/mol K): 36.096
Atomization energy at 0 K (kcal/mol): -2048.0588541281
Atomization energy at 298.15 K (kcal/mol): -2060.8361923861
Atomization enthalpy at 298.15 K (kcal/mol): -2072.691092414
Atomization free energy at 298.15 K (kcal/mol): -1906.3271613521