Molecule SMILES: O=C1C2CC2C1C#N
Rotational constants A, B, C (GHz): 3.16047, 2.05223, 1.46206
Dipole moment mu (Debye): 5.0522
Isotropic polarizability alpha (Bohr^3): 63.22
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 830.3047
Zero-point vibrational energy (Hartree): 0.095857
Internal energy at 0 K (Hartree): -361.462993
Internal energy at 298.15 K (Hartree): -361.45632
Enthalpy at 298.15 K (Hartree): -361.455375
Free energy at 298.15 K (Hartree): -361.494103
Heat capacity at 298.15 K (cal/mol K): 24.617
Atomization energy at 0 K (kcal/mol): -1400.948983004
Atomization energy at 298.15 K (kcal/mol): -1408.316566173
Atomization enthalpy at 298.15 K (kcal/mol): -1415.427498161
Atomization free energy at 298.15 K (kcal/mol): -1313.4623057331