Molecule SMILES: O=C1CN2CC1C2C#N
Rotational constants A, B, C (GHz): 4.12364, 1.20471, 1.1224
Dipole moment mu (Debye): 2.1938
Isotropic polarizability alpha (Bohr^3): 69.85
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.04
HOMO-LUMO gap (Hartree): 0.205
Electronic spatial extent r2 (Bohr^2): 1065.2406
Zero-point vibrational energy (Hartree): 0.114361
Internal energy at 0 K (Hartree): -416.790375
Internal energy at 298.15 K (Hartree): -416.7834
Enthalpy at 298.15 K (Hartree): -416.782456
Free energy at 298.15 K (Hartree): -416.8219
Heat capacity at 298.15 K (cal/mol K): 26.962
Atomization energy at 0 K (kcal/mol): -1553.589292236
Atomization energy at 298.15 K (kcal/mol): -1562.544473175
Atomization enthalpy at 298.15 K (kcal/mol): -1570.841397173
Atomization free energy at 298.15 K (kcal/mol): -1450.2423249901