Molecule SMILES: O=CC12NC1C1CC2C1
Rotational constants A, B, C (GHz): 3.06676, 1.6199, 1.33942
Dipole moment mu (Debye): 2.572
Isotropic polarizability alpha (Bohr^3): 77.18
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 985.0297
Zero-point vibrational energy (Hartree): 0.149895
Internal energy at 0 K (Hartree): -401.908235
Internal energy at 298.15 K (Hartree): -401.901377
Enthalpy at 298.15 K (Hartree): -401.900433
Free energy at 298.15 K (Hartree): -401.939443
Heat capacity at 298.15 K (cal/mol K): 28.072
Atomization energy at 0 K (kcal/mol): -1775.809054406
Atomization energy at 298.15 K (kcal/mol): -1787.503939639
Atomization enthalpy at 298.15 K (kcal/mol): -1797.579851652
Atomization free energy at 298.15 K (kcal/mol): -1652.514831068