Molecule SMILES: N#CC12CC(CNC1)O2
Rotational constants A, B, C (GHz): 3.58021, 1.40685, 1.21294
Dipole moment mu (Debye): 4.6626
Isotropic polarizability alpha (Bohr^3): 72.47
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 1030.3269
Zero-point vibrational energy (Hartree): 0.138598
Internal energy at 0 K (Hartree): -417.99416
Internal energy at 298.15 K (Hartree): -417.986906
Enthalpy at 298.15 K (Hartree): -417.985962
Free energy at 298.15 K (Hartree): -418.025639
Heat capacity at 298.15 K (cal/mol K): 28.748
Atomization energy at 0 K (kcal/mol): -1681.1235938871
Atomization energy at 298.15 K (kcal/mol): -1691.680805303
Atomization enthalpy at 298.15 K (kcal/mol): -1701.163721311
Atomization free energy at 298.15 K (kcal/mol): -1564.3767994551