Molecule SMILES: CC12NC1C1CC21
Rotational constants A, B, C (GHz): 5.23354, 2.63399, 2.29852
Dipole moment mu (Debye): 1.7787
Isotropic polarizability alpha (Bohr^3): 63.83
HOMO energy (Hartree): -0.2014
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.2846
Electronic spatial extent r2 (Bohr^2): 648.5009
Zero-point vibrational energy (Hartree): 0.137183
Internal energy at 0 K (Hartree): -288.557016
Internal energy at 298.15 K (Hartree): -288.550883
Enthalpy at 298.15 K (Hartree): -288.549938
Free energy at 298.15 K (Hartree): -288.586398
Heat capacity at 298.15 K (cal/mol K): 24.787
Atomization energy at 0 K (kcal/mol): -1499.787925594
Atomization energy at 298.15 K (kcal/mol): -1510.160021855
Atomization enthalpy at 298.15 K (kcal/mol): -1519.050569367
Atomization free energy at 298.15 K (kcal/mol): -1393.858131304