Molecule SMILES: O=C1C2C3C=CN1C23
Rotational constants A, B, C (GHz): 4.08611, 2.56163, 2.08019
Dipole moment mu (Debye): 3.8861
Isotropic polarizability alpha (Bohr^3): 60.91
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2005
Electronic spatial extent r2 (Bohr^2): 661.0239
Zero-point vibrational energy (Hartree): 0.097044
Internal energy at 0 K (Hartree): -361.431674
Internal energy at 298.15 K (Hartree): -361.426221
Enthalpy at 298.15 K (Hartree): -361.425277
Free energy at 298.15 K (Hartree): -361.461015
Heat capacity at 298.15 K (cal/mol K): 22.082
Atomization energy at 0 K (kcal/mol): -1381.296028633
Atomization energy at 298.15 K (kcal/mol): -1389.4291727821
Atomization enthalpy at 298.15 K (kcal/mol): -1396.540732279
Atomization free energy at 298.15 K (kcal/mol): -1292.699287941