Molecule SMILES: CCc1cc(c(o1)N)O
Rotational constants A, B, C (GHz): 3.22439, 1.08084, 0.86057
Dipole moment mu (Debye): 0.8017
Isotropic polarizability alpha (Bohr^3): 77.72
HOMO energy (Hartree): -0.174
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1360.7081
Zero-point vibrational energy (Hartree): 0.146816
Internal energy at 0 K (Hartree): -439.112051
Internal energy at 298.15 K (Hartree): -439.102453
Enthalpy at 298.15 K (Hartree): -439.101509
Free energy at 298.15 K (Hartree): -439.146746
Heat capacity at 298.15 K (cal/mol K): 34.765
Atomization energy at 0 K (kcal/mol): -1767.0295759871
Atomization energy at 298.15 K (kcal/mol): -1777.0044590511
Atomization enthalpy at 298.15 K (kcal/mol): -1787.0803710641
Atomization free energy at 298.15 K (kcal/mol): -1645.6674528601