Molecule SMILES: CN1C2C=CCC2C1=O
Rotational constants A, B, C (GHz): 2.6521, 1.67783, 1.2074
Dipole moment mu (Debye): 3.4935
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 1056.1492
Zero-point vibrational energy (Hartree): 0.149238
Internal energy at 0 K (Hartree): -401.984447
Internal energy at 298.15 K (Hartree): -401.976462
Enthalpy at 298.15 K (Hartree): -401.975518
Free energy at 298.15 K (Hartree): -402.017274
Heat capacity at 298.15 K (cal/mol K): 29.744
Atomization energy at 0 K (kcal/mol): -1823.632770314
Atomization energy at 298.15 K (kcal/mol): -1834.6204529041
Atomization enthalpy at 298.15 K (kcal/mol): -1844.696364917
Atomization free energy at 298.15 K (kcal/mol): -1701.354484047