Molecule SMILES: NC1=C(N=CO1)C1CO1
Rotational constants A, B, C (GHz): 3.28959, 1.41627, 1.05622
Dipole moment mu (Debye): 1.3107
Isotropic polarizability alpha (Bohr^3): 68.25
HOMO energy (Hartree): -0.1998
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1080.5642
Zero-point vibrational energy (Hartree): 0.11395
Internal energy at 0 K (Hartree): -453.948692
Internal energy at 298.15 K (Hartree): -453.941101
Enthalpy at 298.15 K (Hartree): -453.940157
Free energy at 298.15 K (Hartree): -453.981132
Heat capacity at 298.15 K (cal/mol K): 28.4
Atomization energy at 0 K (kcal/mol): -1516.258781826
Atomization energy at 298.15 K (kcal/mol): -1524.826789712
Atomization enthalpy at 298.15 K (kcal/mol): -1533.12371371
Atomization free energy at 298.15 K (kcal/mol): -1413.229961643