Molecule SMILES: c1cnoc(=O)c1CO
Rotational constants A, B, C (GHz): 2.7968, 1.45732, 0.96378
Dipole moment mu (Debye): 4.7457
Isotropic polarizability alpha (Bohr^3): 67.48
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): -0.0804
HOMO-LUMO gap (Hartree): 0.1848
Electronic spatial extent r2 (Bohr^2): 1124.0945
Zero-point vibrational energy (Hartree): 0.100391
Internal energy at 0 K (Hartree): -473.822877
Internal energy at 298.15 K (Hartree): -473.814995
Enthalpy at 298.15 K (Hartree): -473.814051
Free energy at 298.15 K (Hartree): -473.855703
Heat capacity at 298.15 K (cal/mol K): 28.468
Atomization energy at 0 K (kcal/mol): -1449.5796754861
Atomization energy at 298.15 K (kcal/mol): -1457.0765255091
Atomization enthalpy at 298.15 K (kcal/mol): -1464.7804535021
Atomization free energy at 298.15 K (kcal/mol): -1353.53063791