Molecule SMILES: CCC12NC(C=C1)C2O
Rotational constants A, B, C (GHz): 2.71607, 1.41115, 1.25527
Dipole moment mu (Debye): 0.5062
Isotropic polarizability alpha (Bohr^3): 78.91
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1113.8222
Zero-point vibrational energy (Hartree): 0.171544
Internal energy at 0 K (Hartree): -403.101293
Internal energy at 298.15 K (Hartree): -403.093008
Enthalpy at 298.15 K (Hartree): -403.092064
Free energy at 298.15 K (Hartree): -403.133933
Heat capacity at 298.15 K (cal/mol K): 33.035
Atomization energy at 0 K (kcal/mol): -1896.612067014
Atomization energy at 298.15 K (kcal/mol): -1909.1886023921
Atomization enthalpy at 298.15 K (kcal/mol): -1920.450506415
Atomization free energy at 298.15 K (kcal/mol): -1760.8454747921