Molecule SMILES: c1c(n[nH]c1O)CC#N
Rotational constants A, B, C (GHz): 4.12042, 0.96089, 0.81498
Dipole moment mu (Debye): 4.4162
Isotropic polarizability alpha (Bohr^3): 67.76
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 1313.8776
Zero-point vibrational energy (Hartree): 0.102216
Internal energy at 0 K (Hartree): -432.900828
Internal energy at 298.15 K (Hartree): -432.892731
Enthalpy at 298.15 K (Hartree): -432.891787
Free energy at 298.15 K (Hartree): -432.934485
Heat capacity at 298.15 K (cal/mol K): 29.224
Atomization energy at 0 K (kcal/mol): -1474.2953724691
Atomization energy at 298.15 K (kcal/mol): -1481.6573080571
Atomization enthalpy at 298.15 K (kcal/mol): -1489.36123605
Atomization free energy at 298.15 K (kcal/mol): -1378.6636283781