Molecule SMILES: CC1CCOC(=O)N1C
Rotational constants A, B, C (GHz): 2.1199, 1.80128, 1.06886
Dipole moment mu (Debye): 5.1088
Isotropic polarizability alpha (Bohr^3): 76.04
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0547
HOMO-LUMO gap (Hartree): 0.2923
Electronic spatial extent r2 (Bohr^2): 1156.3026
Zero-point vibrational energy (Hartree): 0.172079
Internal energy at 0 K (Hartree): -440.339346
Internal energy at 298.15 K (Hartree): -440.3304
Enthalpy at 298.15 K (Hartree): -440.329456
Free energy at 298.15 K (Hartree): -440.373193
Heat capacity at 298.15 K (cal/mol K): 33.231
Atomization energy at 0 K (kcal/mol): -1909.3166142281
Atomization energy at 298.15 K (kcal/mol): -1921.477738648
Atomization enthalpy at 298.15 K (kcal/mol): -1932.739642671
Atomization free energy at 298.15 K (kcal/mol): -1774.051401697