Molecule SMILES: COCC1CNC(=O)O1
Rotational constants A, B, C (GHz): 4.87155, 0.84959, 0.7742
Dipole moment mu (Debye): 4.4414
Isotropic polarizability alpha (Bohr^3): 68.69
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): 0.0519
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 1458.291
Zero-point vibrational energy (Hartree): 0.148206
Internal energy at 0 K (Hartree): -476.258996
Internal energy at 298.15 K (Hartree): -476.249989
Enthalpy at 298.15 K (Hartree): -476.249045
Free energy at 298.15 K (Hartree): -476.294021
Heat capacity at 298.15 K (cal/mol K): 31.546
Atomization energy at 0 K (kcal/mol): -1722.5630332291
Atomization energy at 298.15 K (kcal/mol): -1732.9081466031
Atomization enthalpy at 298.15 K (kcal/mol): -1742.9840586161
Atomization free energy at 298.15 K (kcal/mol): -1601.1519644