Molecule SMILES: N#CC1C2NC1C21CO1
Rotational constants A, B, C (GHz): 5.35609, 1.08071, 1.00916
Dipole moment mu (Debye): 4.8941
Isotropic polarizability alpha (Bohr^3): 71.09
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2853
Electronic spatial extent r2 (Bohr^2): 1137.7471
Zero-point vibrational energy (Hartree): 0.113376
Internal energy at 0 K (Hartree): -416.711396
Internal energy at 298.15 K (Hartree): -416.704226
Enthalpy at 298.15 K (Hartree): -416.703282
Free energy at 298.15 K (Hartree): -416.743054
Heat capacity at 298.15 K (cal/mol K): 27.494
Atomization energy at 0 K (kcal/mol): -1504.029258925
Atomization energy at 298.15 K (kcal/mol): -1512.862075609
Atomization enthalpy at 298.15 K (kcal/mol): -1521.158999607
Atomization free energy at 298.15 K (kcal/mol): -1400.765750376