Molecule SMILES: N=C1OCC2NC2CO1
Rotational constants A, B, C (GHz): 3.49662, 1.41151, 1.08578
Dipole moment mu (Debye): 4.5111
Isotropic polarizability alpha (Bohr^3): 69.97
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 1080.2863
Zero-point vibrational energy (Hartree): 0.138384
Internal energy at 0 K (Hartree): -455.112844
Internal energy at 298.15 K (Hartree): -455.105349
Enthalpy at 298.15 K (Hartree): -455.104405
Free energy at 298.15 K (Hartree): -455.145259
Heat capacity at 298.15 K (cal/mol K): 28.782
Atomization energy at 0 K (kcal/mol): -1618.92301928
Atomization energy at 298.15 K (kcal/mol): -1629.328373518
Atomization enthalpy at 298.15 K (kcal/mol): -1638.811289526
Atomization free energy at 298.15 K (kcal/mol): -1502.5075496