Molecule SMILES: CC12NC1C(CO)C=C2
Rotational constants A, B, C (GHz): 4.05988, 1.0671, 0.94282
Dipole moment mu (Debye): 2.221
Isotropic polarizability alpha (Bohr^3): 80.3
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 1292.2802
Zero-point vibrational energy (Hartree): 0.171372
Internal energy at 0 K (Hartree): -403.126571
Internal energy at 298.15 K (Hartree): -403.117779
Enthalpy at 298.15 K (Hartree): -403.116835
Free energy at 298.15 K (Hartree): -403.159816
Heat capacity at 298.15 K (cal/mol K): 33.857
Atomization energy at 0 K (kcal/mol): -1912.4742395161
Atomization energy at 298.15 K (kcal/mol): -1924.732627831
Atomization enthalpy at 298.15 K (kcal/mol): -1935.994531854
Atomization free energy at 298.15 K (kcal/mol): -1777.087290239