Molecule SMILES: C1CCN(C1)C(=O)C=O
Rotational constants A, B, C (GHz): 2.88833, 1.28551, 0.92044
Dipole moment mu (Debye): 3.1753
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0691
HOMO-LUMO gap (Hartree): 0.1749
Electronic spatial extent r2 (Bohr^2): 1241.4413
Zero-point vibrational energy (Hartree): 0.148438
Internal energy at 0 K (Hartree): -439.13282
Internal energy at 298.15 K (Hartree): -439.1242
Enthalpy at 298.15 K (Hartree): -439.123256
Free energy at 298.15 K (Hartree): -439.166913
Heat capacity at 298.15 K (cal/mol K): 30.827
Atomization energy at 0 K (kcal/mol): -1780.062310408
Atomization energy at 298.15 K (kcal/mol): -1790.650897274
Atomization enthalpy at 298.15 K (kcal/mol): -1800.7268092871
Atomization free energy at 298.15 K (kcal/mol): -1658.3224268631