Molecule SMILES: NC1C2NC2COC1=O
Rotational constants A, B, C (GHz): 2.4331, 1.85836, 1.22407
Dipole moment mu (Debye): 4.744
Isotropic polarizability alpha (Bohr^3): 67.89
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1010.8019
Zero-point vibrational energy (Hartree): 0.138588
Internal energy at 0 K (Hartree): -455.148381
Internal energy at 298.15 K (Hartree): -455.140608
Enthalpy at 298.15 K (Hartree): -455.139664
Free energy at 298.15 K (Hartree): -455.180788
Heat capacity at 298.15 K (cal/mol K): 29.687
Atomization energy at 0 K (kcal/mol): -1641.222806613
Atomization energy at 298.15 K (kcal/mol): -1651.453713349
Atomization enthalpy at 298.15 K (kcal/mol): -1660.936629357
Atomization free energy at 298.15 K (kcal/mol): -1524.802316861