Molecule SMILES: N#CC1C2N1CC21CO1
Rotational constants A, B, C (GHz): 4.98726, 0.98953, 0.91524
Dipole moment mu (Debye): 4.5781
Isotropic polarizability alpha (Bohr^3): 71.52
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1231.2682
Zero-point vibrational energy (Hartree): 0.112376
Internal energy at 0 K (Hartree): -416.73764
Internal energy at 298.15 K (Hartree): -416.730189
Enthalpy at 298.15 K (Hartree): -416.729245
Free energy at 298.15 K (Hartree): -416.769755
Heat capacity at 298.15 K (cal/mol K): 28.107
Atomization energy at 0 K (kcal/mol): -1520.497605121
Atomization energy at 298.15 K (kcal/mol): -1529.154091776
Atomization enthalpy at 298.15 K (kcal/mol): -1537.451015774
Atomization free energy at 298.15 K (kcal/mol): -1417.520868185