Molecule SMILES: N#CC1(CN1)C1CCC1
Rotational constants A, B, C (GHz): 2.80361, 1.26936, 0.99807
Dipole moment mu (Debye): 2.9156
Isotropic polarizability alpha (Bohr^3): 80.28
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2853
Electronic spatial extent r2 (Bohr^2): 1223.3203
Zero-point vibrational energy (Hartree): 0.160613
Internal energy at 0 K (Hartree): -382.047661
Internal energy at 298.15 K (Hartree): -382.039176
Enthalpy at 298.15 K (Hartree): -382.038232
Free energy at 298.15 K (Hartree): -382.081188
Heat capacity at 298.15 K (cal/mol K): 31.878
Atomization energy at 0 K (kcal/mol): -1851.029185745
Atomization energy at 298.15 K (kcal/mol): -1862.591666579
Atomization enthalpy at 298.15 K (kcal/mol): -1873.260574597
Atomization free energy at 298.15 K (kcal/mol): -1722.452591645