Molecule SMILES: O=C1NCC11CC2NC12
Rotational constants A, B, C (GHz): 3.0733, 1.48399, 1.23106
Dipole moment mu (Debye): 4.8574
Isotropic polarizability alpha (Bohr^3): 73.31
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 1034.3747
Zero-point vibrational energy (Hartree): 0.137131
Internal energy at 0 K (Hartree): -417.971741
Internal energy at 298.15 K (Hartree): -417.964037
Enthalpy at 298.15 K (Hartree): -417.963092
Free energy at 298.15 K (Hartree): -418.004292
Heat capacity at 298.15 K (cal/mol K): 29.287
Atomization energy at 0 K (kcal/mol): -1667.055469616
Atomization energy at 298.15 K (kcal/mol): -1677.3303019821
Atomization enthalpy at 298.15 K (kcal/mol): -1686.812590481
Atomization free energy at 298.15 K (kcal/mol): -1550.981364832