Molecule SMILES: OC12CC(=O)C1C1NC21
Rotational constants A, B, C (GHz): 2.46075, 1.85512, 1.34909
Dipole moment mu (Debye): 4.7006
Isotropic polarizability alpha (Bohr^3): 68.17
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 954.4094
Zero-point vibrational energy (Hartree): 0.123321
Internal energy at 0 K (Hartree): -437.822653
Internal energy at 298.15 K (Hartree): -437.815221
Enthalpy at 298.15 K (Hartree): -437.814277
Free energy at 298.15 K (Hartree): -437.854298
Heat capacity at 298.15 K (cal/mol K): 29.696
Atomization energy at 0 K (kcal/mol): -1585.7723463191
Atomization energy at 298.15 K (kcal/mol): -1595.3293083891
Atomization enthalpy at 298.15 K (kcal/mol): -1604.219228392
Atomization free energy at 298.15 K (kcal/mol): -1475.867282514