Molecule SMILES: Cn1cc(c(c1)OC)O
Rotational constants A, B, C (GHz): 2.43866, 1.36538, 0.88576
Dipole moment mu (Debye): 2.7541
Isotropic polarizability alpha (Bohr^3): 77.11
HOMO energy (Hartree): -0.1816
LUMO energy (Hartree): 0.0505
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 1298.7262
Zero-point vibrational energy (Hartree): 0.146743
Internal energy at 0 K (Hartree): -439.096095
Internal energy at 298.15 K (Hartree): -439.086551
Enthalpy at 298.15 K (Hartree): -439.085607
Free energy at 298.15 K (Hartree): -439.130617
Heat capacity at 298.15 K (cal/mol K): 34.317
Atomization energy at 0 K (kcal/mol): -1757.017042383
Atomization energy at 298.15 K (kcal/mol): -1767.0258109331
Atomization enthalpy at 298.15 K (kcal/mol): -1777.101722946
Atomization free energy at 298.15 K (kcal/mol): -1635.546360199