Molecule SMILES: OC(C=O)C1=CNN=C1
Rotational constants A, B, C (GHz): 3.88436, 0.99957, 0.97786
Dipole moment mu (Debye): 4.0041
Isotropic polarizability alpha (Bohr^3): 67.94
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0398
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 1216.3464
Zero-point vibrational energy (Hartree): 0.113363
Internal energy at 0 K (Hartree): -453.964822
Internal energy at 298.15 K (Hartree): -453.956798
Enthalpy at 298.15 K (Hartree): -453.955854
Free energy at 298.15 K (Hartree): -453.998837
Heat capacity at 298.15 K (cal/mol K): 28.829
Atomization energy at 0 K (kcal/mol): -1526.3805019961
Atomization energy at 298.15 K (kcal/mol): -1534.676798485
Atomization enthalpy at 298.15 K (kcal/mol): -1542.973722483
Atomization free energy at 298.15 K (kcal/mol): -1424.340008488