Molecule SMILES: N#CC12NC1CC21CO1
Rotational constants A, B, C (GHz): 2.41504, 1.73131, 1.21128
Dipole moment mu (Debye): 3.9628
Isotropic polarizability alpha (Bohr^3): 71.39
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0012
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 1013.9539
Zero-point vibrational energy (Hartree): 0.1127
Internal energy at 0 K (Hartree): -416.744174
Internal energy at 298.15 K (Hartree): -416.736676
Enthalpy at 298.15 K (Hartree): -416.735732
Free energy at 298.15 K (Hartree): -416.776264
Heat capacity at 298.15 K (cal/mol K): 28.458
Atomization energy at 0 K (kcal/mol): -1524.597748927
Atomization energy at 298.15 K (kcal/mol): -1533.224742659
Atomization enthalpy at 298.15 K (kcal/mol): -1541.521666657
Atomization free energy at 298.15 K (kcal/mol): -1421.605324266