Molecule SMILES: CC1NC11CC2NC12
Rotational constants A, B, C (GHz): 4.31674, 1.52905, 1.49584
Dipole moment mu (Debye): 2.0075
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.303
Electronic spatial extent r2 (Bohr^2): 935.8921
Zero-point vibrational energy (Hartree): 0.154556
Internal energy at 0 K (Hartree): -343.909081
Internal energy at 298.15 K (Hartree): -343.90171
Enthalpy at 298.15 K (Hartree): -343.900765
Free energy at 298.15 K (Hartree): -343.940477
Heat capacity at 298.15 K (cal/mol K): 28.795
Atomization energy at 0 K (kcal/mol): -1667.917039473
Atomization energy at 298.15 K (kcal/mol): -1679.28938508
Atomization enthalpy at 298.15 K (kcal/mol): -1689.365297093
Atomization free energy at 298.15 K (kcal/mol): -1547.130342099