Molecule SMILES: NC1=NC2CC1(O)C2=O
Rotational constants A, B, C (GHz): 2.36233, 1.80265, 1.48964
Dipole moment mu (Debye): 2.9496
Isotropic polarizability alpha (Bohr^3): 66.9
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): -0.0131
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 930.906
Zero-point vibrational energy (Hartree): 0.112506
Internal energy at 0 K (Hartree): -453.938847
Internal energy at 298.15 K (Hartree): -453.930788
Enthalpy at 298.15 K (Hartree): -453.929844
Free energy at 298.15 K (Hartree): -453.971135
Heat capacity at 298.15 K (cal/mol K): 30.648
Atomization energy at 0 K (kcal/mol): -1510.080955721
Atomization energy at 298.15 K (kcal/mol): -1518.355289395
Atomization enthalpy at 298.15 K (kcal/mol): -1526.652213393
Atomization free energy at 298.15 K (kcal/mol): -1406.95675417