Molecule SMILES: c1c(nco1)CN2CC2
Rotational constants A, B, C (GHz): 5.27314, 0.92528, 0.84392
Dipole moment mu (Debye): 1.1895
Isotropic polarizability alpha (Bohr^3): 73.64
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 1349.3021
Zero-point vibrational energy (Hartree): 0.137522
Internal energy at 0 K (Hartree): -418.00019
Internal energy at 298.15 K (Hartree): -417.992485
Enthalpy at 298.15 K (Hartree): -417.99154
Free energy at 298.15 K (Hartree): -418.033511
Heat capacity at 298.15 K (cal/mol K): 28.336
Atomization energy at 0 K (kcal/mol): -1684.907473157
Atomization energy at 298.15 K (kcal/mol): -1695.181678014
Atomization enthalpy at 298.15 K (kcal/mol): -1704.663966513
Atomization free energy at 298.15 K (kcal/mol): -1569.316550303