Molecule SMILES: c1cnc([nH]1)C2(CC2)O
Rotational constants A, B, C (GHz): 3.70105, 1.2975, 1.05254
Dipole moment mu (Debye): 2.6527
Isotropic polarizability alpha (Bohr^3): 75.21
HOMO energy (Hartree): -0.2096
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1131.4387
Zero-point vibrational energy (Hartree): 0.137588
Internal energy at 0 K (Hartree): -418.031837
Internal energy at 298.15 K (Hartree): -418.02401
Enthalpy at 298.15 K (Hartree): -418.023066
Free energy at 298.15 K (Hartree): -418.064384
Heat capacity at 298.15 K (cal/mol K): 30.429
Atomization energy at 0 K (kcal/mol): -1704.76625048
Atomization energy at 298.15 K (kcal/mol): -1714.963899239
Atomization enthalpy at 298.15 K (kcal/mol): -1724.446815247
Atomization free energy at 298.15 K (kcal/mol): -1588.6896356601