Molecule SMILES: CC1(NC1C(N)=O)C=O
Rotational constants A, B, C (GHz): 2.93094, 1.12918, 0.95949
Dipole moment mu (Debye): 3.3125
Isotropic polarizability alpha (Bohr^3): 71.64
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0478
HOMO-LUMO gap (Hartree): 0.2043
Electronic spatial extent r2 (Bohr^2): 1242.9687
Zero-point vibrational energy (Hartree): 0.134197
Internal energy at 0 K (Hartree): -455.165588
Internal energy at 298.15 K (Hartree): -455.156023
Enthalpy at 298.15 K (Hartree): -455.155079
Free energy at 298.15 K (Hartree): -455.200234
Heat capacity at 298.15 K (cal/mol K): 34.185
Atomization energy at 0 K (kcal/mol): -1652.020353976
Atomization energy at 298.15 K (kcal/mol): -1661.126764584
Atomization enthalpy at 298.15 K (kcal/mol): -1670.609680592
Atomization free energy at 298.15 K (kcal/mol): -1537.0048568751