Molecule SMILES: O=CNC1C2NC(=O)C12
Rotational constants A, B, C (GHz): 2.98037, 1.36696, 1.29583
Dipole moment mu (Debye): 3.6273
Isotropic polarizability alpha (Bohr^3): 65.65
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1010.6726
Zero-point vibrational energy (Hartree): 0.113446
Internal energy at 0 K (Hartree): -453.954104
Internal energy at 298.15 K (Hartree): -453.946377
Enthalpy at 298.15 K (Hartree): -453.945433
Free energy at 298.15 K (Hartree): -453.987046
Heat capacity at 298.15 K (cal/mol K): 28.442
Atomization energy at 0 K (kcal/mol): -1519.654860534
Atomization energy at 298.15 K (kcal/mol): -1528.137527196
Atomization enthalpy at 298.15 K (kcal/mol): -1536.434451194
Atomization free energy at 298.15 K (kcal/mol): -1416.941049869