Molecule SMILES: CN1C2CC2C1CC#N
Rotational constants A, B, C (GHz): 3.34099, 1.18073, 1.00172
Dipole moment mu (Debye): 4.3236
Isotropic polarizability alpha (Bohr^3): 79.49
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 1209.0514
Zero-point vibrational energy (Hartree): 0.159369
Internal energy at 0 K (Hartree): -382.033745
Internal energy at 298.15 K (Hartree): -382.025122
Enthalpy at 298.15 K (Hartree): -382.024178
Free energy at 298.15 K (Hartree): -382.067117
Heat capacity at 298.15 K (cal/mol K): 32.456
Atomization energy at 0 K (kcal/mol): -1842.296770501
Atomization energy at 298.15 K (kcal/mol): -1853.7726550931
Atomization enthalpy at 298.15 K (kcal/mol): -1864.441563111
Atomization free energy at 298.15 K (kcal/mol): -1713.622912506