Molecule SMILES: Cc1c(noc1OC)C
Rotational constants A, B, C (GHz): 3.14546, 1.25998, 0.91505
Dipole moment mu (Debye): 2.1467
Isotropic polarizability alpha (Bohr^3): 76.63
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 1281.8457
Zero-point vibrational energy (Hartree): 0.145712
Internal energy at 0 K (Hartree): -439.090096
Internal energy at 298.15 K (Hartree): -439.080409
Enthalpy at 298.15 K (Hartree): -439.079465
Free energy at 298.15 K (Hartree): -439.12515
Heat capacity at 298.15 K (cal/mol K): 33.619
Atomization energy at 0 K (kcal/mol): -1753.2526158921
Atomization energy at 298.15 K (kcal/mol): -1763.171650655
Atomization enthalpy at 298.15 K (kcal/mol): -1773.247562668
Atomization free energy at 298.15 K (kcal/mol): -1632.1157684961