Molecule SMILES: CCN1C2C(O)C1C2=O
Rotational constants A, B, C (GHz): 2.12284, 1.59081, 1.0662
Dipole moment mu (Debye): 1.951
Isotropic polarizability alpha (Bohr^3): 73.52
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 1160.6069
Zero-point vibrational energy (Hartree): 0.14643
Internal energy at 0 K (Hartree): -439.022171
Internal energy at 298.15 K (Hartree): -439.013708
Enthalpy at 298.15 K (Hartree): -439.012764
Free energy at 298.15 K (Hartree): -439.055405
Heat capacity at 298.15 K (cal/mol K): 32.199
Atomization energy at 0 K (kcal/mol): -1710.6290670671
Atomization energy at 298.15 K (kcal/mol): -1721.316172846
Atomization enthalpy at 298.15 K (kcal/mol): -1731.392084859
Atomization free energy at 298.15 K (kcal/mol): -1588.350153291