Molecule SMILES: C1CN(C1)CC(=O)C=O
Rotational constants A, B, C (GHz): 2.88324, 1.12905, 0.8863
Dipole moment mu (Debye): 2.1903
Isotropic polarizability alpha (Bohr^3): 76.54
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): -0.0859
HOMO-LUMO gap (Hartree): 0.1345
Electronic spatial extent r2 (Bohr^2): 1310.2309
Zero-point vibrational energy (Hartree): 0.145668
Internal energy at 0 K (Hartree): -439.067155
Internal energy at 298.15 K (Hartree): -439.05789
Enthalpy at 298.15 K (Hartree): -439.056946
Free energy at 298.15 K (Hartree): -439.103046
Heat capacity at 298.15 K (cal/mol K): 32.002
Atomization energy at 0 K (kcal/mol): -1738.8569319231
Atomization energy at 298.15 K (kcal/mol): -1749.040775484
Atomization enthalpy at 298.15 K (kcal/mol): -1759.116687497
Atomization free energy at 298.15 K (kcal/mol): -1618.24530956