Molecule SMILES: C1C2OC3CC2C=CC13
Rotational constants A, B, C (GHz): 2.729, 2.22811, 1.91585
Dipole moment mu (Debye): 1.2634
Isotropic polarizability alpha (Bohr^3): 77.06
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 833.0443
Zero-point vibrational energy (Hartree): 0.16476
Internal energy at 0 K (Hartree): -385.890986
Internal energy at 298.15 K (Hartree): -385.885277
Enthalpy at 298.15 K (Hartree): -385.884333
Free energy at 298.15 K (Hartree): -385.920559
Heat capacity at 298.15 K (cal/mol K): 26.129
Atomization energy at 0 K (kcal/mol): -1913.589323009
Atomization energy at 298.15 K (kcal/mol): -1926.894396336
Atomization enthalpy at 298.15 K (kcal/mol): -1937.563304354
Atomization free energy at 298.15 K (kcal/mol): -1782.891748489