Molecule SMILES: O=C1NC2C=CCC12
Rotational constants A, B, C (GHz): 3.94269, 2.06791, 1.63014
Dipole moment mu (Debye): 3.5219
Isotropic polarizability alpha (Bohr^3): 65.52
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 791.1664
Zero-point vibrational energy (Hartree): 0.121378
Internal energy at 0 K (Hartree): -362.695397
Internal energy at 298.15 K (Hartree): -362.689105
Enthalpy at 298.15 K (Hartree): -362.688161
Free energy at 298.15 K (Hartree): -362.725858
Heat capacity at 298.15 K (cal/mol K): 24.52
Atomization energy at 0 K (kcal/mol): -1546.441964726
Atomization energy at 298.15 K (kcal/mol): -1555.825734312
Atomization enthalpy at 298.15 K (kcal/mol): -1564.123285819
Atomization free energy at 298.15 K (kcal/mol): -1445.177072342