Molecule SMILES: OC12CN=C3C1C1C2N31
Rotational constants A, B, C (GHz): 2.84251, 2.43925, 1.67912
Dipole moment mu (Debye): 3.8167
Isotropic polarizability alpha (Bohr^3): 68.54
HOMO energy (Hartree): -0.209
LUMO energy (Hartree): -0.053
HOMO-LUMO gap (Hartree): 0.156
Electronic spatial extent r2 (Bohr^2): 793.8529
Zero-point vibrational energy (Hartree): 0.112647
Internal energy at 0 K (Hartree): -416.654538
Internal energy at 298.15 K (Hartree): -416.648285
Enthalpy at 298.15 K (Hartree): -416.64734
Free energy at 298.15 K (Hartree): -416.684572
Heat capacity at 298.15 K (cal/mol K): 26.498
Atomization energy at 0 K (kcal/mol): -1468.350352203
Atomization energy at 298.15 K (kcal/mol): -1477.75859464
Atomization enthalpy at 298.15 K (kcal/mol): -1486.054891129
Atomization free energy at 298.15 K (kcal/mol): -1364.0677690381