Molecule SMILES: CN=c1ccocc1O
Rotational constants A, B, C (GHz): 2.57882, 1.53967, 0.96993
Dipole moment mu (Debye): 2.7919
Isotropic polarizability alpha (Bohr^3): 79.46
HOMO energy (Hartree): -0.2039
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.1808
Electronic spatial extent r2 (Bohr^2): 1164.3103
Zero-point vibrational energy (Hartree): 0.124505
Internal energy at 0 K (Hartree): -437.895764
Internal energy at 298.15 K (Hartree): -437.887579
Enthalpy at 298.15 K (Hartree): -437.886635
Free energy at 298.15 K (Hartree): -437.928586
Heat capacity at 298.15 K (cal/mol K): 30.636
Atomization energy at 0 K (kcal/mol): -1631.650156818
Atomization energy at 298.15 K (kcal/mol): -1640.7346046111
Atomization enthalpy at 298.15 K (kcal/mol): -1649.624524614
Atomization free energy at 298.15 K (kcal/mol): -1522.483671106