Molecule SMILES: N=C1OCC2CC3C2N13
Rotational constants A, B, C (GHz): 2.75505, 2.03139, 1.51817
Dipole moment mu (Debye): 4.5408
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 897.3469
Zero-point vibrational energy (Hartree): 0.138885
Internal energy at 0 K (Hartree): -417.975066
Internal energy at 298.15 K (Hartree): -417.968337
Enthalpy at 298.15 K (Hartree): -417.967392
Free energy at 298.15 K (Hartree): -418.006372
Heat capacity at 298.15 K (cal/mol K): 26.879
Atomization energy at 0 K (kcal/mol): -1669.1419370411
Atomization energy at 298.15 K (kcal/mol): -1680.028590682
Atomization enthalpy at 298.15 K (kcal/mol): -1689.510879181
Atomization free energy at 298.15 K (kcal/mol): -1552.286583552