Molecule SMILES: N#CC12CCC1N1CC21
Rotational constants A, B, C (GHz): 2.90993, 1.59649, 1.29238
Dipole moment mu (Debye): 4.1473
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 1001.6257
Zero-point vibrational energy (Hartree): 0.137681
Internal energy at 0 K (Hartree): -380.811824
Internal energy at 298.15 K (Hartree): -380.80468
Enthalpy at 298.15 K (Hartree): -380.803735
Free energy at 298.15 K (Hartree): -380.84321
Heat capacity at 298.15 K (cal/mol K): 28.593
Atomization energy at 0 K (kcal/mol): -1703.381965626
Atomization energy at 298.15 K (kcal/mol): -1714.0088305411
Atomization enthalpy at 298.15 K (kcal/mol): -1723.49111904
Atomization free energy at 298.15 K (kcal/mol): -1586.832836529