Molecule SMILES: CC1CC(=O)N1C(N)=O
Rotational constants A, B, C (GHz): 2.09842, 1.75086, 1.01935
Dipole moment mu (Debye): 1.5698
Isotropic polarizability alpha (Bohr^3): 70.79
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1145.6638
Zero-point vibrational energy (Hartree): 0.135783
Internal energy at 0 K (Hartree): -455.225654
Internal energy at 298.15 K (Hartree): -455.21661
Enthalpy at 298.15 K (Hartree): -455.215666
Free energy at 298.15 K (Hartree): -455.259725
Heat capacity at 298.15 K (cal/mol K): 32.754
Atomization energy at 0 K (kcal/mol): -1689.7123095701
Atomization energy at 298.15 K (kcal/mol): -1699.145652367
Atomization enthalpy at 298.15 K (kcal/mol): -1708.6285683751
Atomization free energy at 298.15 K (kcal/mol): -1574.3359947941