Molecule SMILES: CC1(C#C)C2C3CC3N12
Rotational constants A, B, C (GHz): 3.97903, 1.29072, 1.13073
Dipole moment mu (Debye): 1.8494
Isotropic polarizability alpha (Bohr^3): 82.71
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 1108.2567
Zero-point vibrational energy (Hartree): 0.145871
Internal energy at 0 K (Hartree): -364.672135
Internal energy at 298.15 K (Hartree): -364.66391
Enthalpy at 298.15 K (Hartree): -364.662966
Free energy at 298.15 K (Hartree): -364.704528
Heat capacity at 298.15 K (cal/mol K): 32.724
Atomization energy at 0 K (kcal/mol): -1764.3300322691
Atomization energy at 298.15 K (kcal/mol): -1775.1677402081
Atomization enthalpy at 298.15 K (kcal/mol): -1785.243652221
Atomization free energy at 298.15 K (kcal/mol): -1642.0354307681