Molecule SMILES: CC1NC1C(O)C=O
Rotational constants A, B, C (GHz): 4.18123, 1.247, 1.07175
Dipole moment mu (Debye): 2.4262
Isotropic polarizability alpha (Bohr^3): 65.96
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1109.3943
Zero-point vibrational energy (Hartree): 0.140526
Internal energy at 0 K (Hartree): -400.979566
Internal energy at 298.15 K (Hartree): -400.970971
Enthalpy at 298.15 K (Hartree): -400.970026
Free energy at 298.15 K (Hartree): -401.013197
Heat capacity at 298.15 K (cal/mol K): 30.759
Atomization energy at 0 K (kcal/mol): -1587.74209707
Atomization energy at 298.15 K (kcal/mol): -1597.4571914081
Atomization enthalpy at 298.15 K (kcal/mol): -1606.940107416
Atomization free energy at 298.15 K (kcal/mol): -1474.839422772