Molecule SMILES: N#CC1=C2CCC2CC1
Rotational constants A, B, C (GHz): 2.82945, 1.39585, 0.99678
Dipole moment mu (Debye): 4.9325
Isotropic polarizability alpha (Bohr^3): 87.02
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 1180.2593
Zero-point vibrational energy (Hartree): 0.149834
Internal energy at 0 K (Hartree): -364.823711
Internal energy at 298.15 K (Hartree): -364.816025
Enthalpy at 298.15 K (Hartree): -364.815081
Free energy at 298.15 K (Hartree): -364.856078
Heat capacity at 298.15 K (cal/mol K): 29.632
Atomization energy at 0 K (kcal/mol): -1859.445336453
Atomization energy at 298.15 K (kcal/mol): -1870.6212717431
Atomization enthalpy at 298.15 K (kcal/mol): -1880.697183756
Atomization free energy at 298.15 K (kcal/mol): -1737.134419718