Molecule SMILES: CCC12CC1C(O2)=NC
Rotational constants A, B, C (GHz): 3.40642, 1.05065, 0.89387
Dipole moment mu (Debye): 2.5154
Isotropic polarizability alpha (Bohr^3): 83.87
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 1386.0093
Zero-point vibrational energy (Hartree): 0.169476
Internal energy at 0 K (Hartree): -403.126957
Internal energy at 298.15 K (Hartree): -403.117554
Enthalpy at 298.15 K (Hartree): -403.11661
Free energy at 298.15 K (Hartree): -403.161473
Heat capacity at 298.15 K (cal/mol K): 34.431
Atomization energy at 0 K (kcal/mol): -1912.7164579901
Atomization energy at 298.15 K (kcal/mol): -1924.5914383061
Atomization enthalpy at 298.15 K (kcal/mol): -1935.853342329
Atomization free energy at 298.15 K (kcal/mol): -1778.1270726521