Molecule SMILES: C1C2C3CC1CN23
Rotational constants A, B, C (GHz): 3.93977, 3.69898, 3.61535
Dipole moment mu (Debye): 1.6939
Isotropic polarizability alpha (Bohr^3): 62
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0934
HOMO-LUMO gap (Hartree): 0.328
Electronic spatial extent r2 (Bohr^2): 539.2287
Zero-point vibrational energy (Hartree): 0.141472
Internal energy at 0 K (Hartree): -288.639421
Internal energy at 298.15 K (Hartree): -288.634665
Enthalpy at 298.15 K (Hartree): -288.633721
Free energy at 298.15 K (Hartree): -288.667528
Heat capacity at 298.15 K (cal/mol K): 20.416
Atomization energy at 0 K (kcal/mol): -1551.4978047391
Atomization energy at 298.15 K (kcal/mol): -1562.733980893
Atomization enthalpy at 298.15 K (kcal/mol): -1571.625155914
Atomization free energy at 298.15 K (kcal/mol): -1444.767936474