Molecule SMILES: CC1NC2(COC2)C1=O
Rotational constants A, B, C (GHz): 3.26615, 1.20058, 1.04662
Dipole moment mu (Debye): 3.1389
Isotropic polarizability alpha (Bohr^3): 72.94
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1194.4841
Zero-point vibrational energy (Hartree): 0.146482
Internal energy at 0 K (Hartree): -439.055488
Internal energy at 298.15 K (Hartree): -439.04676
Enthalpy at 298.15 K (Hartree): -439.045815
Free energy at 298.15 K (Hartree): -439.089406
Heat capacity at 298.15 K (cal/mol K): 31.698
Atomization energy at 0 K (kcal/mol): -1731.5357844201
Atomization energy at 298.15 K (kcal/mol): -1742.056600314
Atomization enthalpy at 298.15 K (kcal/mol): -1752.131884818
Atomization free energy at 298.15 K (kcal/mol): -1609.6860868