Molecule SMILES: CC1C2(C)C3OC3C12O
Rotational constants A, B, C (GHz): 1.93583, 1.65006, 1.61525
Dipole moment mu (Debye): 0.9439
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0607
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 1037.7096
Zero-point vibrational energy (Hartree): 0.155999
Internal energy at 0 K (Hartree): -422.939653
Internal energy at 298.15 K (Hartree): -422.930392
Enthalpy at 298.15 K (Hartree): -422.929448
Free energy at 298.15 K (Hartree): -422.973512
Heat capacity at 298.15 K (cal/mol K): 34.779
Atomization energy at 0 K (kcal/mol): -1807.4524507491
Atomization energy at 298.15 K (kcal/mol): -1818.527984599
Atomization enthalpy at 298.15 K (kcal/mol): -1829.196892617
Atomization free energy at 298.15 K (kcal/mol): -1679.1883561311