Molecule SMILES: CC1(CNC1=O)C(N)=O
Rotational constants A, B, C (GHz): 2.28201, 1.54058, 1.29636
Dipole moment mu (Debye): 1.6779
Isotropic polarizability alpha (Bohr^3): 68.99
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 1050.3495
Zero-point vibrational energy (Hartree): 0.135969
Internal energy at 0 K (Hartree): -455.207927
Internal energy at 298.15 K (Hartree): -455.198846
Enthalpy at 298.15 K (Hartree): -455.197902
Free energy at 298.15 K (Hartree): -455.241801
Heat capacity at 298.15 K (cal/mol K): 33.261
Atomization energy at 0 K (kcal/mol): -1678.588457527
Atomization energy at 298.15 K (kcal/mol): -1687.998582491
Atomization enthalpy at 298.15 K (kcal/mol): -1697.481498499
Atomization free energy at 298.15 K (kcal/mol): -1563.088523478