Molecule SMILES: NC1=NCC(O)C11CO1
Rotational constants A, B, C (GHz): 2.32162, 1.82532, 1.13312
Dipole moment mu (Debye): 1.7473
Isotropic polarizability alpha (Bohr^3): 69.76
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 1055.2409
Zero-point vibrational energy (Hartree): 0.136923
Internal energy at 0 K (Hartree): -455.13549
Internal energy at 298.15 K (Hartree): -455.127299
Enthalpy at 298.15 K (Hartree): -455.126355
Free energy at 298.15 K (Hartree): -455.16806
Heat capacity at 298.15 K (cal/mol K): 31.673
Atomization energy at 0 K (kcal/mol): -1633.133588094
Atomization energy at 298.15 K (kcal/mol): -1643.102196068
Atomization enthalpy at 298.15 K (kcal/mol): -1652.585112076
Atomization free energy at 298.15 K (kcal/mol): -1516.815382309