Molecule SMILES: N#CCNC1CC2NC12
Rotational constants A, B, C (GHz): 4.85958, 0.79274, 0.75157
Dipole moment mu (Debye): 5.6677
Isotropic polarizability alpha (Bohr^3): 77.11
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 1497.1737
Zero-point vibrational energy (Hartree): 0.149088
Internal energy at 0 K (Hartree): -398.07825
Internal energy at 298.15 K (Hartree): -398.069913
Enthalpy at 298.15 K (Hartree): -398.068969
Free energy at 298.15 K (Hartree): -398.112094
Heat capacity at 298.15 K (cal/mol K): 30.898
Atomization energy at 0 K (kcal/mol): -1721.619887202
Atomization energy at 298.15 K (kcal/mol): -1732.386059115
Atomization enthalpy at 298.15 K (kcal/mol): -1742.461971128
Atomization free energy at 298.15 K (kcal/mol): -1599.619587422