Molecule SMILES: CC1NC1(C)C(=O)C=O
Rotational constants A, B, C (GHz): 2.5006, 1.25582, 1.03034
Dipole moment mu (Debye): 0.8126
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0991
HOMO-LUMO gap (Hartree): 0.159
Electronic spatial extent r2 (Bohr^2): 1222.4782
Zero-point vibrational energy (Hartree): 0.144647
Internal energy at 0 K (Hartree): -439.085464
Internal energy at 298.15 K (Hartree): -439.075633
Enthalpy at 298.15 K (Hartree): -439.074688
Free energy at 298.15 K (Hartree): -439.12074
Heat capacity at 298.15 K (cal/mol K): 34.607
Atomization energy at 0 K (kcal/mol): -1750.345994204
Atomization energy at 298.15 K (kcal/mol): -1760.174667671
Atomization enthalpy at 298.15 K (kcal/mol): -1770.249952175
Atomization free energy at 298.15 K (kcal/mol): -1629.348453806