Molecule SMILES: N#CC12CC1NC21CC1
Rotational constants A, B, C (GHz): 2.36774, 1.71638, 1.21002
Dipole moment mu (Debye): 3.2795
Isotropic polarizability alpha (Bohr^3): 78.24
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1048.0015
Zero-point vibrational energy (Hartree): 0.136664
Internal energy at 0 K (Hartree): -380.820794
Internal energy at 298.15 K (Hartree): -380.813028
Enthalpy at 298.15 K (Hartree): -380.812084
Free energy at 298.15 K (Hartree): -380.852998
Heat capacity at 298.15 K (cal/mol K): 30.32
Atomization energy at 0 K (kcal/mol): -1709.010721356
Atomization energy at 298.15 K (kcal/mol): -1719.247275673
Atomization enthalpy at 298.15 K (kcal/mol): -1728.730191681
Atomization free energy at 298.15 K (kcal/mol): -1592.974894621