Molecule SMILES: C1CC1n2nc(nn2)O
Rotational constants A, B, C (GHz): 5.89286, 1.01522, 0.93016
Dipole moment mu (Debye): 1.7941
Isotropic polarizability alpha (Bohr^3): 68.65
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1225.2913
Zero-point vibrational energy (Hartree): 0.114145
Internal energy at 0 K (Hartree): -450.096028
Internal energy at 298.15 K (Hartree): -450.088558
Enthalpy at 298.15 K (Hartree): -450.087613
Free energy at 298.15 K (Hartree): -450.129754
Heat capacity at 298.15 K (cal/mol K): 27.543
Atomization energy at 0 K (kcal/mol): -1447.838338011
Atomization energy at 298.15 K (kcal/mol): -1456.481646977
Atomization enthalpy at 298.15 K (kcal/mol): -1464.777943466
Atomization free energy at 298.15 K (kcal/mol): -1345.256304236