Molecule SMILES: O=CC1NC2(CC12)C=O
Rotational constants A, B, C (GHz): 4.34859, 0.97875, 0.88006
Dipole moment mu (Debye): 2.5395
Isotropic polarizability alpha (Bohr^3): 72.82
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0488
HOMO-LUMO gap (Hartree): 0.1956
Electronic spatial extent r2 (Bohr^2): 1274.2669
Zero-point vibrational energy (Hartree): 0.122806
Internal energy at 0 K (Hartree): -437.851152
Internal energy at 298.15 K (Hartree): -437.84287
Enthalpy at 298.15 K (Hartree): -437.841926
Free energy at 298.15 K (Hartree): -437.88482
Heat capacity at 298.15 K (cal/mol K): 29.983
Atomization energy at 0 K (kcal/mol): -1603.6557253101
Atomization energy at 298.15 K (kcal/mol): -1612.6793047301
Atomization enthalpy at 298.15 K (kcal/mol): -1621.569224733
Atomization free energy at 298.15 K (kcal/mol): -1495.020112212