Molecule SMILES: c1c(nco1)NC=O
Rotational constants A, B, C (GHz): 6.01175, 1.50094, 1.20107
Dipole moment mu (Debye): 2.1054
Isotropic polarizability alpha (Bohr^3): 57.62
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 902.9332
Zero-point vibrational energy (Hartree): 0.085822
Internal energy at 0 K (Hartree): -414.713562
Internal energy at 298.15 K (Hartree): -414.707165
Enthalpy at 298.15 K (Hartree): -414.706221
Free energy at 298.15 K (Hartree): -414.744531
Heat capacity at 298.15 K (cal/mol K): 23.01
Atomization energy at 0 K (kcal/mol): -1272.9032615181
Atomization energy at 298.15 K (kcal/mol): -1279.554229409
Atomization enthalpy at 298.15 K (kcal/mol): -1286.072792901
Atomization free energy at 298.15 K (kcal/mol): -1191.449455773