Molecule SMILES: CC12CCN1C2C1CN1
Rotational constants A, B, C (GHz): 3.037, 1.19962, 1.03005
Dipole moment mu (Debye): 2.047
Isotropic polarizability alpha (Bohr^3): 83.38
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 1256.4174
Zero-point vibrational energy (Hartree): 0.18355
Internal energy at 0 K (Hartree): -383.197631
Internal energy at 298.15 K (Hartree): -383.188985
Enthalpy at 298.15 K (Hartree): -383.188041
Free energy at 298.15 K (Hartree): -383.231209
Heat capacity at 298.15 K (cal/mol K): 33.243
Atomization energy at 0 K (kcal/mol): -1944.794090561
Atomization energy at 298.15 K (kcal/mol): -1958.0326479341
Atomization enthalpy at 298.15 K (kcal/mol): -1969.887547962
Atomization free energy at 298.15 K (kcal/mol): -1802.878537648