Molecule SMILES: CC1C2C3C1CN23
Rotational constants A, B, C (GHz): 5.89969, 2.64602, 2.35388
Dipole moment mu (Debye): 1.7997
Isotropic polarizability alpha (Bohr^3): 63.12
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0854
HOMO-LUMO gap (Hartree): 0.3195
Electronic spatial extent r2 (Bohr^2): 630.6255
Zero-point vibrational energy (Hartree): 0.138423
Internal energy at 0 K (Hartree): -288.571762
Internal energy at 298.15 K (Hartree): -288.566041
Enthalpy at 298.15 K (Hartree): -288.565097
Free energy at 298.15 K (Hartree): -288.60084
Heat capacity at 298.15 K (cal/mol K): 22.937
Atomization energy at 0 K (kcal/mol): -1509.041173308
Atomization energy at 298.15 K (kcal/mol): -1519.671803277
Atomization enthalpy at 298.15 K (kcal/mol): -1528.562978298
Atomization free energy at 298.15 K (kcal/mol): -1402.920616282