Molecule SMILES: Cn1ncc(n1)O
Rotational constants A, B, C (GHz): 7.20853, 2.2238, 1.71797
Dipole moment mu (Debye): 1.5836
Isotropic polarizability alpha (Bohr^3): 52.81
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 684.4113
Zero-point vibrational energy (Hartree): 0.091782
Internal energy at 0 K (Hartree): -356.699504
Internal energy at 298.15 K (Hartree): -356.6932
Enthalpy at 298.15 K (Hartree): -356.692256
Free energy at 298.15 K (Hartree): -356.730145
Heat capacity at 298.15 K (cal/mol K): 22.048
Atomization energy at 0 K (kcal/mol): -1155.658852449
Atomization energy at 298.15 K (kcal/mol): -1162.367551168
Atomization enthalpy at 298.15 K (kcal/mol): -1168.886742169
Atomization free energy at 298.15 K (kcal/mol): -1076.388778024