Molecule SMILES: O=C1CN2CC2(C1)C#N
Rotational constants A, B, C (GHz): 3.66932, 1.22292, 1.05161
Dipole moment mu (Debye): 2.8923
Isotropic polarizability alpha (Bohr^3): 70.24
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.047
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1104.5925
Zero-point vibrational energy (Hartree): 0.112892
Internal energy at 0 K (Hartree): -416.81727
Internal energy at 298.15 K (Hartree): -416.809766
Enthalpy at 298.15 K (Hartree): -416.808821
Free energy at 298.15 K (Hartree): -416.849554
Heat capacity at 298.15 K (cal/mol K): 28.393
Atomization energy at 0 K (kcal/mol): -1570.466146791
Atomization energy at 298.15 K (kcal/mol): -1579.0893754691
Atomization enthalpy at 298.15 K (kcal/mol): -1587.385671958
Atomization free energy at 298.15 K (kcal/mol): -1467.5954588761