Molecule SMILES: C1CCOC(=O)CNC1
Rotational constants A, B, C (GHz): 2.1625, 1.6269, 1.12287
Dipole moment mu (Debye): 3.9082
Isotropic polarizability alpha (Bohr^3): 75.09
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 1139.9473
Zero-point vibrational energy (Hartree): 0.173618
Internal energy at 0 K (Hartree): -440.306307
Internal energy at 298.15 K (Hartree): -440.297944
Enthalpy at 298.15 K (Hartree): -440.296999
Free energy at 298.15 K (Hartree): -440.339472
Heat capacity at 298.15 K (cal/mol K): 32.093
Atomization energy at 0 K (kcal/mol): -1888.584344377
Atomization energy at 298.15 K (kcal/mol): -1901.111306544
Atomization enthalpy at 298.15 K (kcal/mol): -1912.372583058
Atomization free energy at 298.15 K (kcal/mol): -1752.8911707081