Molecule SMILES: CC1C2C3CC1N23
Rotational constants A, B, C (GHz): 5.0569, 2.81896, 2.50978
Dipole moment mu (Debye): 1.773
Isotropic polarizability alpha (Bohr^3): 62.81
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3212
Electronic spatial extent r2 (Bohr^2): 619.0303
Zero-point vibrational energy (Hartree): 0.138772
Internal energy at 0 K (Hartree): -288.583563
Internal energy at 298.15 K (Hartree): -288.577776
Enthalpy at 298.15 K (Hartree): -288.576832
Free energy at 298.15 K (Hartree): -288.612808
Heat capacity at 298.15 K (cal/mol K): 22.902
Atomization energy at 0 K (kcal/mol): -1516.4464070171
Atomization energy at 298.15 K (kcal/mol): -1527.035621392
Atomization enthalpy at 298.15 K (kcal/mol): -1535.926796413
Atomization free energy at 298.15 K (kcal/mol): -1410.430643994