Molecule SMILES: CC1NCC(=NO)C1=O
Rotational constants A, B, C (GHz): 2.82325, 1.34218, 1.01275
Dipole moment mu (Debye): 1.918
Isotropic polarizability alpha (Bohr^3): 73.72
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): -0.0703
HOMO-LUMO gap (Hartree): 0.1482
Electronic spatial extent r2 (Bohr^2): 1172.332
Zero-point vibrational energy (Hartree): 0.135798
Internal energy at 0 K (Hartree): -455.11103
Internal energy at 298.15 K (Hartree): -455.102309
Enthalpy at 298.15 K (Hartree): -455.101364
Free energy at 298.15 K (Hartree): -455.144735
Heat capacity at 298.15 K (cal/mol K): 32.174
Atomization energy at 0 K (kcal/mol): -1617.784717954
Atomization energy at 298.15 K (kcal/mol): -1627.420746158
Atomization enthalpy at 298.15 K (kcal/mol): -1636.903034657
Atomization free energy at 298.15 K (kcal/mol): -1502.1787348841