Molecule SMILES: N=C1NC2(CC2)C11CO1
Rotational constants A, B, C (GHz): 2.48999, 1.67826, 1.18195
Dipole moment mu (Debye): 3.3556
Isotropic polarizability alpha (Bohr^3): 75.56
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 1062.1837
Zero-point vibrational energy (Hartree): 0.13531
Internal energy at 0 K (Hartree): -417.950434
Internal energy at 298.15 K (Hartree): -417.942404
Enthalpy at 298.15 K (Hartree): -417.94146
Free energy at 298.15 K (Hartree): -417.982826
Heat capacity at 298.15 K (cal/mol K): 31.1
Atomization energy at 0 K (kcal/mol): -1653.685135353
Atomization energy at 298.15 K (kcal/mol): -1663.755399785
Atomization enthalpy at 298.15 K (kcal/mol): -1673.238315793
Atomization free energy at 298.15 K (kcal/mol): -1537.511256638