Molecule SMILES: c1conc1N2CC2
Rotational constants A, B, C (GHz): 6.14302, 1.54274, 1.3083
Dipole moment mu (Debye): 2.7224
Isotropic polarizability alpha (Bohr^3): 64.14
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 897.6327
Zero-point vibrational energy (Hartree): 0.108668
Internal energy at 0 K (Hartree): -378.680477
Internal energy at 298.15 K (Hartree): -378.67406
Enthalpy at 298.15 K (Hartree): -378.673116
Free energy at 298.15 K (Hartree): -378.711513
Heat capacity at 298.15 K (cal/mol K): 23.833
Atomization energy at 0 K (kcal/mol): -1388.475359102
Atomization energy at 298.15 K (kcal/mol): -1396.89150981
Atomization enthalpy at 298.15 K (kcal/mol): -1404.596065312
Atomization free energy at 298.15 K (kcal/mol): -1293.94865836