Molecule SMILES: OC12CNC1C2C#N
Rotational constants A, B, C (GHz): 3.37213, 1.84614, 1.52432
Dipole moment mu (Debye): 4.3926
Isotropic polarizability alpha (Bohr^3): 62.3
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 839.6159
Zero-point vibrational energy (Hartree): 0.107546
Internal energy at 0 K (Hartree): -378.674276
Internal energy at 298.15 K (Hartree): -378.667121
Enthalpy at 298.15 K (Hartree): -378.666177
Free energy at 298.15 K (Hartree): -378.705531
Heat capacity at 298.15 K (cal/mol K): 26.851
Atomization energy at 0 K (kcal/mol): -1384.584175793
Atomization energy at 298.15 K (kcal/mol): -1392.5372248591
Atomization enthalpy at 298.15 K (kcal/mol): -1400.241780361
Atomization free energy at 298.15 K (kcal/mol): -1290.194899522