Molecule SMILES: Cn1cnc2c1onc2
Rotational constants A, B, C (GHz): 3.39331, 1.74484, 1.16077
Dipole moment mu (Debye): 4.0637
Isotropic polarizability alpha (Bohr^3): 69.42
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.011
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 977.5138
Zero-point vibrational energy (Hartree): 0.103468
Internal energy at 0 K (Hartree): -432.859821
Internal energy at 298.15 K (Hartree): -432.85285
Enthalpy at 298.15 K (Hartree): -432.851906
Free energy at 298.15 K (Hartree): -432.891695
Heat capacity at 298.15 K (cal/mol K): 25.61
Atomization energy at 0 K (kcal/mol): -1448.563110906
Atomization energy at 298.15 K (kcal/mol): -1456.631621628
Atomization enthalpy at 298.15 K (kcal/mol): -1464.335549621
Atomization free energy at 298.15 K (kcal/mol): -1351.812518268