Molecule SMILES: Cn1cncc1O
Rotational constants A, B, C (GHz): 4.14183, 3.3009, 1.85838
Dipole moment mu (Debye): 3.2284
Isotropic polarizability alpha (Bohr^3): 55.16
HOMO energy (Hartree): -0.1984
LUMO energy (Hartree): 0.047
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 648.2207
Zero-point vibrational energy (Hartree): 0.103022
Internal energy at 0 K (Hartree): -340.664901
Internal energy at 298.15 K (Hartree): -340.65818
Enthalpy at 298.15 K (Hartree): -340.657236
Free energy at 298.15 K (Hartree): -340.695735
Heat capacity at 298.15 K (cal/mol K): 23.654
Atomization energy at 0 K (kcal/mol): -1282.549329866
Atomization energy at 298.15 K (kcal/mol): -1289.885537585
Atomization enthalpy at 298.15 K (kcal/mol): -1296.997724591
Atomization free energy at 298.15 K (kcal/mol): -1197.022990711