Molecule SMILES: CCN1C2C1C(=O)C2O
Rotational constants A, B, C (GHz): 3.03539, 1.18303, 1.02702
Dipole moment mu (Debye): 1.7829
Isotropic polarizability alpha (Bohr^3): 73.23
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1220.2227
Zero-point vibrational energy (Hartree): 0.145742
Internal energy at 0 K (Hartree): -439.042406
Internal energy at 298.15 K (Hartree): -439.033367
Enthalpy at 298.15 K (Hartree): -439.032423
Free energy at 298.15 K (Hartree): -439.076724
Heat capacity at 298.15 K (cal/mol K): 32.955
Atomization energy at 0 K (kcal/mol): -1723.3267116821
Atomization energy at 298.15 K (kcal/mol): -1733.6523722771
Atomization enthalpy at 298.15 K (kcal/mol): -1743.72828429
Atomization free energy at 298.15 K (kcal/mol): -1601.728017662