Molecule SMILES: N=C1COC=NCCO1
Rotational constants A, B, C (GHz): 2.3595, 1.82184, 1.28178
Dipole moment mu (Debye): 1.1853
Isotropic polarizability alpha (Bohr^3): 70.23
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): -0.0102
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1004.6233
Zero-point vibrational energy (Hartree): 0.137267
Internal energy at 0 K (Hartree): -455.132662
Internal energy at 298.15 K (Hartree): -455.124833
Enthalpy at 298.15 K (Hartree): -455.123889
Free energy at 298.15 K (Hartree): -455.165097
Heat capacity at 298.15 K (cal/mol K): 29.546
Atomization energy at 0 K (kcal/mol): -1631.358992642
Atomization energy at 298.15 K (kcal/mol): -1641.554758874
Atomization enthalpy at 298.15 K (kcal/mol): -1651.037674882
Atomization free energy at 298.15 K (kcal/mol): -1514.956073142