Molecule SMILES: c1cnn(c1)C(=O)C=O
Rotational constants A, B, C (GHz): 4.47187, 1.15321, 0.91679
Dipole moment mu (Debye): 4.3285
Isotropic polarizability alpha (Bohr^3): 68.68
HOMO energy (Hartree): -0.2663
LUMO energy (Hartree): -0.1006
HOMO-LUMO gap (Hartree): 0.1657
Electronic spatial extent r2 (Bohr^2): 1162.1592
Zero-point vibrational energy (Hartree): 0.089554
Internal energy at 0 K (Hartree): -452.780747
Internal energy at 298.15 K (Hartree): -452.773233
Enthalpy at 298.15 K (Hartree): -452.772289
Free energy at 298.15 K (Hartree): -452.813897
Heat capacity at 298.15 K (cal/mol K): 26.269
Atomization energy at 0 K (kcal/mol): -1411.2144027351
Atomization energy at 298.15 K (kcal/mol): -1418.053623326
Atomization enthalpy at 298.15 K (kcal/mol): -1425.164555314
Atomization free energy at 298.15 K (kcal/mol): -1322.0020757141