Molecule SMILES: N#CC12CC3CC(C1)N23
Rotational constants A, B, C (GHz): 3.92547, 1.4362, 1.26344
Dipole moment mu (Debye): 5.0257
Isotropic polarizability alpha (Bohr^3): 75.9
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0015
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 1002.4372
Zero-point vibrational energy (Hartree): 0.138504
Internal energy at 0 K (Hartree): -380.831266
Internal energy at 298.15 K (Hartree): -380.824378
Enthalpy at 298.15 K (Hartree): -380.823434
Free energy at 298.15 K (Hartree): -380.862418
Heat capacity at 298.15 K (cal/mol K): 27.567
Atomization energy at 0 K (kcal/mol): -1715.5819956041
Atomization energy at 298.15 K (kcal/mol): -1726.3695028231
Atomization enthalpy at 298.15 K (kcal/mol): -1735.852418831
Atomization free energy at 298.15 K (kcal/mol): -1598.886029401