Molecule SMILES: CC1OC2C1CNC2=O
Rotational constants A, B, C (GHz): 3.29835, 1.36503, 1.07293
Dipole moment mu (Debye): 5.0961
Isotropic polarizability alpha (Bohr^3): 71.94
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 1132.1031
Zero-point vibrational energy (Hartree): 0.149273
Internal energy at 0 K (Hartree): -439.113108
Internal energy at 298.15 K (Hartree): -439.105145
Enthalpy at 298.15 K (Hartree): -439.1042
Free energy at 298.15 K (Hartree): -439.145922
Heat capacity at 298.15 K (cal/mol K): 30.053
Atomization energy at 0 K (kcal/mol): -1767.6928530001
Atomization energy at 298.15 K (kcal/mol): -1778.693713279
Atomization enthalpy at 298.15 K (kcal/mol): -1788.768997783
Atomization free energy at 298.15 K (kcal/mol): -1645.150385444