Molecule SMILES: C1C2C3C1N1C2CC31
Rotational constants A, B, C (GHz): 4.4492, 2.63176, 2.39012
Dipole moment mu (Debye): 1.65
Isotropic polarizability alpha (Bohr^3): 70.09
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0923
HOMO-LUMO gap (Hartree): 0.3147
Electronic spatial extent r2 (Bohr^2): 664.7833
Zero-point vibrational energy (Hartree): 0.146446
Internal energy at 0 K (Hartree): -326.660327
Internal energy at 298.15 K (Hartree): -326.655309
Enthalpy at 298.15 K (Hartree): -326.654365
Free energy at 298.15 K (Hartree): -326.689007
Heat capacity at 298.15 K (cal/mol K): 22.267
Atomization energy at 0 K (kcal/mol): -1660.768456945
Atomization energy at 298.15 K (kcal/mol): -1672.729405994
Atomization enthalpy at 298.15 K (kcal/mol): -1682.212949511
Atomization free energy at 298.15 K (kcal/mol): -1545.2710329321