Molecule SMILES: OC1(CC2NC12)C=O
Rotational constants A, B, C (GHz): 3.61533, 1.89284, 1.57969
Dipole moment mu (Debye): 2.9504
Isotropic polarizability alpha (Bohr^3): 61.15
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 823.7364
Zero-point vibrational energy (Hartree): 0.118164
Internal energy at 0 K (Hartree): -399.755561
Internal energy at 298.15 K (Hartree): -399.748412
Enthalpy at 298.15 K (Hartree): -399.747468
Free energy at 298.15 K (Hartree): -399.786933
Heat capacity at 298.15 K (cal/mol K): 27.141
Atomization energy at 0 K (kcal/mol): -1447.519563439
Atomization energy at 298.15 K (kcal/mol): -1456.364930303
Atomization enthalpy at 298.15 K (kcal/mol): -1464.66248181
Atomization free energy at 298.15 K (kcal/mol): -1346.570308082