Molecule SMILES: N=C(NC=O)C1CO1
Rotational constants A, B, C (GHz): 3.39544, 1.70009, 1.21243
Dipole moment mu (Debye): 1.531
Isotropic polarizability alpha (Bohr^3): 61.19
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 943.1766
Zero-point vibrational energy (Hartree): 0.107527
Internal energy at 0 K (Hartree): -415.863402
Internal energy at 298.15 K (Hartree): -415.855858
Enthalpy at 298.15 K (Hartree): -415.854914
Free energy at 298.15 K (Hartree): -415.895966
Heat capacity at 298.15 K (cal/mol K): 26.512
Atomization energy at 0 K (kcal/mol): -1366.586590164
Atomization energy at 298.15 K (kcal/mol): -1374.29491072
Atomization enthalpy at 298.15 K (kcal/mol): -1381.999466222
Atomization free energy at 298.15 K (kcal/mol): -1272.762699502