Molecule SMILES: O=C1CC2NC2C11CO1
Rotational constants A, B, C (GHz): 2.55649, 1.84205, 1.27544
Dipole moment mu (Debye): 3.8658
Isotropic polarizability alpha (Bohr^3): 68.76
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 979.4658
Zero-point vibrational energy (Hartree): 0.124717
Internal energy at 0 K (Hartree): -437.860098
Internal energy at 298.15 K (Hartree): -437.852805
Enthalpy at 298.15 K (Hartree): -437.851861
Free energy at 298.15 K (Hartree): -437.892055
Heat capacity at 298.15 K (cal/mol K): 28.271
Atomization energy at 0 K (kcal/mol): -1609.269420824
Atomization energy at 298.15 K (kcal/mol): -1618.913606645
Atomization enthalpy at 298.15 K (kcal/mol): -1627.803526648
Atomization free energy at 298.15 K (kcal/mol): -1499.5601398271