Molecule SMILES: CC12NC1CC21CC1
Rotational constants A, B, C (GHz): 3.14598, 2.08439, 1.6206
Dipole moment mu (Debye): 1.7496
Isotropic polarizability alpha (Bohr^3): 75.8
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.2995
Electronic spatial extent r2 (Bohr^2): 881.968
Zero-point vibrational energy (Hartree): 0.165672
Internal energy at 0 K (Hartree): -327.870125
Internal energy at 298.15 K (Hartree): -327.862559
Enthalpy at 298.15 K (Hartree): -327.861615
Free energy at 298.15 K (Hartree): -327.901432
Heat capacity at 298.15 K (cal/mol K): 30.032
Atomization energy at 0 K (kcal/mol): -1792.075970213
Atomization energy at 298.15 K (kcal/mol): -1804.215131818
Atomization enthalpy at 298.15 K (kcal/mol): -1814.884667345
Atomization free energy at 298.15 K (kcal/mol): -1664.856050571