Molecule SMILES: O=C1CC2C3NC3C2=C1
Rotational constants A, B, C (GHz): 4.47547, 1.2814, 1.14135
Dipole moment mu (Debye): 5.105
Isotropic polarizability alpha (Bohr^3): 76.67
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0445
HOMO-LUMO gap (Hartree): 0.1905
Electronic spatial extent r2 (Bohr^2): 1051.8145
Zero-point vibrational energy (Hartree): 0.125961
Internal energy at 0 K (Hartree): -400.705431
Internal energy at 298.15 K (Hartree): -400.698699
Enthalpy at 298.15 K (Hartree): -400.697755
Free energy at 298.15 K (Hartree): -400.736578
Heat capacity at 298.15 K (cal/mol K): 27.072
Atomization energy at 0 K (kcal/mol): -1648.890339084
Atomization energy at 298.15 K (kcal/mol): -1658.8871849631
Atomization enthalpy at 298.15 K (kcal/mol): -1667.777104966
Atomization free energy at 298.15 K (kcal/mol): -1538.9287994691