Molecule SMILES: N#CC1CC=CC1
Rotational constants A, B, C (GHz): 6.67654, 1.91669, 1.58965
Dipole moment mu (Debye): 4.0748
Isotropic polarizability alpha (Bohr^3): 62.51
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 752.3547
Zero-point vibrational energy (Hartree): 0.115459
Internal energy at 0 K (Hartree): -287.470402
Internal energy at 298.15 K (Hartree): -287.464209
Enthalpy at 298.15 K (Hartree): -287.463265
Free energy at 298.15 K (Hartree): -287.500616
Heat capacity at 298.15 K (cal/mol K): 22.819
Atomization energy at 0 K (kcal/mol): -1445.779480982
Atomization energy at 298.15 K (kcal/mol): -1454.336821215
Atomization enthalpy at 298.15 K (kcal/mol): -1462.042004226
Atomization free energy at 298.15 K (kcal/mol): -1353.742735952