Molecule SMILES: N#CC12CC1C1CCN21
Rotational constants A, B, C (GHz): 3.84529, 1.32876, 1.19519
Dipole moment mu (Debye): 5.2552
Isotropic polarizability alpha (Bohr^3): 77.38
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.002
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 1055.0815
Zero-point vibrational energy (Hartree): 0.137735
Internal energy at 0 K (Hartree): -380.812113
Internal energy at 298.15 K (Hartree): -380.804988
Enthalpy at 298.15 K (Hartree): -380.804044
Free energy at 298.15 K (Hartree): -380.843567
Heat capacity at 298.15 K (cal/mol K): 28.4
Atomization energy at 0 K (kcal/mol): -1703.563315727
Atomization energy at 298.15 K (kcal/mol): -1714.202103313
Atomization enthalpy at 298.15 K (kcal/mol): -1723.685019321
Atomization free energy at 298.15 K (kcal/mol): -1587.056857242