Molecule SMILES: CC12NC1C(=O)C=C2
Rotational constants A, B, C (GHz): 4.31254, 1.79824, 1.50941
Dipole moment mu (Debye): 4.1231
Isotropic polarizability alpha (Bohr^3): 67.13
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): -0.0567
HOMO-LUMO gap (Hartree): 0.1758
Electronic spatial extent r2 (Bohr^2): 849.2376
Zero-point vibrational energy (Hartree): 0.119445
Internal energy at 0 K (Hartree): -362.663577
Internal energy at 298.15 K (Hartree): -362.656717
Enthalpy at 298.15 K (Hartree): -362.655772
Free energy at 298.15 K (Hartree): -362.694343
Heat capacity at 298.15 K (cal/mol K): 26.45
Atomization energy at 0 K (kcal/mol): -1526.474628346
Atomization energy at 298.15 K (kcal/mol): -1535.5019728201
Atomization enthalpy at 298.15 K (kcal/mol): -1543.798896818
Atomization free energy at 298.15 K (kcal/mol): -1425.401126207