Molecule SMILES: C1CCOC(=O)NC1
Rotational constants A, B, C (GHz): 3.55788, 1.88743, 1.33068
Dipole moment mu (Debye): 4.6402
Isotropic polarizability alpha (Bohr^3): 64.81
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0393
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 915.0914
Zero-point vibrational energy (Hartree): 0.145234
Internal energy at 0 K (Hartree): -401.048429
Internal energy at 298.15 K (Hartree): -401.041263
Enthalpy at 298.15 K (Hartree): -401.040319
Free energy at 298.15 K (Hartree): -401.080016
Heat capacity at 298.15 K (cal/mol K): 27.14
Atomization energy at 0 K (kcal/mol): -1630.954249337
Atomization energy at 298.15 K (kcal/mol): -1641.5660540361
Atomization enthalpy at 298.15 K (kcal/mol): -1651.049597553
Atomization free energy at 298.15 K (kcal/mol): -1516.768946643