Molecule SMILES: N#CC1CN2CC=CC12
Rotational constants A, B, C (GHz): 3.31034, 1.39884, 1.17432
Dipole moment mu (Debye): 3.168
Isotropic polarizability alpha (Bohr^3): 77.23
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1058.5611
Zero-point vibrational energy (Hartree): 0.138547
Internal energy at 0 K (Hartree): -380.866929
Internal energy at 298.15 K (Hartree): -380.859659
Enthalpy at 298.15 K (Hartree): -380.858715
Free energy at 298.15 K (Hartree): -380.899006
Heat capacity at 298.15 K (cal/mol K): 27.976
Atomization energy at 0 K (kcal/mol): -1737.960849071
Atomization energy at 298.15 K (kcal/mol): -1748.508647852
Atomization enthalpy at 298.15 K (kcal/mol): -1757.99156386
Atomization free energy at 298.15 K (kcal/mol): -1621.845328693