Molecule SMILES: OC1C2N3C1CC23C#N
Rotational constants A, B, C (GHz): 4.63044, 1.1853, 1.06334
Dipole moment mu (Debye): 3.4761
Isotropic polarizability alpha (Bohr^3): 70.16
HOMO energy (Hartree): -0.2741
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 1088.8927
Zero-point vibrational energy (Hartree): 0.113675
Internal energy at 0 K (Hartree): -416.751354
Internal energy at 298.15 K (Hartree): -416.744156
Enthalpy at 298.15 K (Hartree): -416.743212
Free energy at 298.15 K (Hartree): -416.782929
Heat capacity at 298.15 K (cal/mol K): 27.886
Atomization energy at 0 K (kcal/mol): -1529.103263547
Atomization energy at 298.15 K (kcal/mol): -1537.918509979
Atomization enthalpy at 298.15 K (kcal/mol): -1546.2154339771
Atomization free energy at 298.15 K (kcal/mol): -1425.787671751