Molecule SMILES: CC(O)C1=CCC2NC12
Rotational constants A, B, C (GHz): 3.10395, 1.19805, 1.05546
Dipole moment mu (Debye): 1.8982
Isotropic polarizability alpha (Bohr^3): 81.03
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2426
Electronic spatial extent r2 (Bohr^2): 1226.902
Zero-point vibrational energy (Hartree): 0.17158
Internal energy at 0 K (Hartree): -403.131587
Internal energy at 298.15 K (Hartree): -403.122907
Enthalpy at 298.15 K (Hartree): -403.121963
Free energy at 298.15 K (Hartree): -403.165046
Heat capacity at 298.15 K (cal/mol K): 33.425
Atomization energy at 0 K (kcal/mol): -1915.6218246601
Atomization energy at 298.15 K (kcal/mol): -1927.950493983
Atomization enthalpy at 298.15 K (kcal/mol): -1939.212398006
Atomization free energy at 298.15 K (kcal/mol): -1780.369162309