Molecule SMILES: N#CC1CC2C3CC3N12
Rotational constants A, B, C (GHz): 2.99027, 1.66377, 1.3517
Dipole moment mu (Debye): 3.7188
Isotropic polarizability alpha (Bohr^3): 75.18
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 966.1625
Zero-point vibrational energy (Hartree): 0.137768
Internal energy at 0 K (Hartree): -380.806111
Internal energy at 298.15 K (Hartree): -380.799062
Enthalpy at 298.15 K (Hartree): -380.798118
Free energy at 298.15 K (Hartree): -380.837491
Heat capacity at 298.15 K (cal/mol K): 28.125
Atomization energy at 0 K (kcal/mol): -1699.797006709
Atomization energy at 298.15 K (kcal/mol): -1710.4834849791
Atomization enthalpy at 298.15 K (kcal/mol): -1719.966400987
Atomization free energy at 298.15 K (kcal/mol): -1583.244112558