Molecule SMILES: O=CC1NC(=O)C2NC12
Rotational constants A, B, C (GHz): 2.81203, 1.49982, 1.15688
Dipole moment mu (Debye): 5.3998
Isotropic polarizability alpha (Bohr^3): 65.67
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 1034.7216
Zero-point vibrational energy (Hartree): 0.113508
Internal energy at 0 K (Hartree): -453.958828
Internal energy at 298.15 K (Hartree): -453.951275
Enthalpy at 298.15 K (Hartree): -453.950331
Free energy at 298.15 K (Hartree): -453.991319
Heat capacity at 298.15 K (cal/mol K): 28.028
Atomization energy at 0 K (kcal/mol): -1522.61921305
Atomization energy at 298.15 K (kcal/mol): -1531.211066278
Atomization enthalpy at 298.15 K (kcal/mol): -1539.507990276
Atomization free energy at 298.15 K (kcal/mol): -1419.622395826