Molecule SMILES: CN=C1NCC1OC=O
Rotational constants A, B, C (GHz): 2.46498, 1.16018, 0.83522
Dipole moment mu (Debye): 5.6942
Isotropic polarizability alpha (Bohr^3): 73.56
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2426
Electronic spatial extent r2 (Bohr^2): 1355.8271
Zero-point vibrational energy (Hartree): 0.134163
Internal energy at 0 K (Hartree): -455.144806
Internal energy at 298.15 K (Hartree): -455.13516
Enthalpy at 298.15 K (Hartree): -455.134215
Free energy at 298.15 K (Hartree): -455.180625
Heat capacity at 298.15 K (cal/mol K): 32.469
Atomization energy at 0 K (kcal/mol): -1638.979461938
Atomization energy at 298.15 K (kcal/mol): -1648.035044317
Atomization enthalpy at 298.15 K (kcal/mol): -1657.517332816
Atomization free energy at 298.15 K (kcal/mol): -1524.700032894