Molecule SMILES: C1NC1C1C2CCN12
Rotational constants A, B, C (GHz): 4.14723, 1.71867, 1.58427
Dipole moment mu (Debye): 2.5294
Isotropic polarizability alpha (Bohr^3): 70.95
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.2873
Electronic spatial extent r2 (Bohr^2): 880.6339
Zero-point vibrational energy (Hartree): 0.15604
Internal energy at 0 K (Hartree): -343.895816
Internal energy at 298.15 K (Hartree): -343.888773
Enthalpy at 298.15 K (Hartree): -343.887829
Free energy at 298.15 K (Hartree): -343.927434
Heat capacity at 298.15 K (cal/mol K): 27.134
Atomization energy at 0 K (kcal/mol): -1659.593132588
Atomization energy at 298.15 K (kcal/mol): -1671.1713011471
Atomization enthalpy at 298.15 K (kcal/mol): -1681.247840669
Atomization free energy at 298.15 K (kcal/mol): -1538.945742212