Molecule SMILES: c1nc(c2n1CC2)O
Rotational constants A, B, C (GHz): 4.22812, 2.05476, 1.40749
Dipole moment mu (Debye): 3.0721
Isotropic polarizability alpha (Bohr^3): 64.94
HOMO energy (Hartree): -0.1923
LUMO energy (Hartree): 0.0381
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 830.5322
Zero-point vibrational energy (Hartree): 0.109916
Internal energy at 0 K (Hartree): -378.720911
Internal energy at 298.15 K (Hartree): -378.714506
Enthalpy at 298.15 K (Hartree): -378.713561
Free energy at 298.15 K (Hartree): -378.751532
Heat capacity at 298.15 K (cal/mol K): 24.231
Atomization energy at 0 K (kcal/mol): -1413.8480580081
Atomization energy at 298.15 K (kcal/mol): -1422.271738824
Atomization enthalpy at 298.15 K (kcal/mol): -1429.975666817
Atomization free energy at 298.15 K (kcal/mol): -1319.0609410311