Molecule SMILES: c1cnn(n1)C(=O)C=O
Rotational constants A, B, C (GHz): 4.55112, 1.17067, 0.93115
Dipole moment mu (Debye): 5.0096
Isotropic polarizability alpha (Bohr^3): 64.92
HOMO energy (Hartree): -0.2739
LUMO energy (Hartree): -0.1096
HOMO-LUMO gap (Hartree): 0.1642
Electronic spatial extent r2 (Bohr^2): 1133.365
Zero-point vibrational energy (Hartree): 0.077564
Internal energy at 0 K (Hartree): -468.81372
Internal energy at 298.15 K (Hartree): -468.806289
Enthalpy at 298.15 K (Hartree): -468.805345
Free energy at 298.15 K (Hartree): -468.847135
Heat capacity at 298.15 K (cal/mol K): 25.247
Atomization energy at 0 K (kcal/mol): -1283.301085648
Atomization energy at 298.15 K (kcal/mol): -1289.303209233
Atomization enthalpy at 298.15 K (kcal/mol): -1295.821145216
Atomization free energy at 298.15 K (kcal/mol): -1200.632422479