Molecule SMILES: Cn1cc(cc1N)O
Rotational constants A, B, C (GHz): 3.92281, 1.668, 1.1847
Dipole moment mu (Debye): 2.3547
Isotropic polarizability alpha (Bohr^3): 68.62
HOMO energy (Hartree): -0.1718
LUMO energy (Hartree): 0.0544
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 980.0176
Zero-point vibrational energy (Hartree): 0.130838
Internal energy at 0 K (Hartree): -379.942358
Internal energy at 298.15 K (Hartree): -379.933874
Enthalpy at 298.15 K (Hartree): -379.932929
Free energy at 298.15 K (Hartree): -379.975026
Heat capacity at 298.15 K (cal/mol K): 30.878
Atomization energy at 0 K (kcal/mol): -1552.465423617
Atomization energy at 298.15 K (kcal/mol): -1561.36161871
Atomization enthalpy at 298.15 K (kcal/mol): -1570.251538713
Atomization free energy at 298.15 K (kcal/mol): -1445.591855791