Molecule SMILES: CC1COC(=O)N1C
Rotational constants A, B, C (GHz): 2.87718, 2.18973, 1.42768
Dipole moment mu (Debye): 4.9393
Isotropic polarizability alpha (Bohr^3): 64.63
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0604
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 898.7835
Zero-point vibrational energy (Hartree): 0.142841
Internal energy at 0 K (Hartree): -401.056892
Internal energy at 298.15 K (Hartree): -401.048754
Enthalpy at 298.15 K (Hartree): -401.047809
Free energy at 298.15 K (Hartree): -401.08981
Heat capacity at 298.15 K (cal/mol K): 28.784
Atomization energy at 0 K (kcal/mol): -1636.2648580041
Atomization energy at 298.15 K (kcal/mol): -1646.266723955
Atomization enthalpy at 298.15 K (kcal/mol): -1655.749639963
Atomization free energy at 298.15 K (kcal/mol): -1522.914769789