Molecule SMILES: N=C1NCCOC1=O
Rotational constants A, B, C (GHz): 3.15275, 2.3614, 1.40602
Dipole moment mu (Debye): 5.0203
Isotropic polarizability alpha (Bohr^3): 60.13
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0464
HOMO-LUMO gap (Hartree): 0.1981
Electronic spatial extent r2 (Bohr^2): 831.1031
Zero-point vibrational energy (Hartree): 0.10994
Internal energy at 0 K (Hartree): -415.898887
Internal energy at 298.15 K (Hartree): -415.89214
Enthalpy at 298.15 K (Hartree): -415.891196
Free energy at 298.15 K (Hartree): -415.93004
Heat capacity at 298.15 K (cal/mol K): 25.092
Atomization energy at 0 K (kcal/mol): -1388.853747029
Atomization energy at 298.15 K (kcal/mol): -1397.062192258
Atomization enthalpy at 298.15 K (kcal/mol): -1404.76674776
Atomization free energy at 298.15 K (kcal/mol): -1294.144441168