Molecule SMILES: O=C1NCC=CC11CO1
Rotational constants A, B, C (GHz): 2.68491, 1.75611, 1.14958
Dipole moment mu (Debye): 4.5645
Isotropic polarizability alpha (Bohr^3): 72.97
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 1031.8857
Zero-point vibrational energy (Hartree): 0.125746
Internal energy at 0 K (Hartree): -437.905394
Internal energy at 298.15 K (Hartree): -437.897857
Enthalpy at 298.15 K (Hartree): -437.896913
Free energy at 298.15 K (Hartree): -437.937709
Heat capacity at 298.15 K (cal/mol K): 28.717
Atomization energy at 0 K (kcal/mol): -1637.693068488
Atomization energy at 298.15 K (kcal/mol): -1647.1841421131
Atomization enthalpy at 298.15 K (kcal/mol): -1656.074062116
Atomization free energy at 298.15 K (kcal/mol): -1528.208435713