Molecule SMILES: NC1=NC(CO)C2OC12
Rotational constants A, B, C (GHz): 2.76267, 1.38076, 1.02512
Dipole moment mu (Debye): 3.9542
Isotropic polarizability alpha (Bohr^3): 70.13
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 1150.182
Zero-point vibrational energy (Hartree): 0.137389
Internal energy at 0 K (Hartree): -455.130701
Internal energy at 298.15 K (Hartree): -455.122694
Enthalpy at 298.15 K (Hartree): -455.12175
Free energy at 298.15 K (Hartree): -455.163224
Heat capacity at 298.15 K (cal/mol K): 30.954
Atomization energy at 0 K (kcal/mol): -1630.128447493
Atomization energy at 298.15 K (kcal/mol): -1640.212517123
Atomization enthalpy at 298.15 K (kcal/mol): -1649.695433131
Atomization free energy at 298.15 K (kcal/mol): -1513.780748785