Molecule SMILES: CN1CC(CC=O)C1=O
Rotational constants A, B, C (GHz): 3.90748, 0.89832, 0.76869
Dipole moment mu (Debye): 5.1305
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1459.4814
Zero-point vibrational energy (Hartree): 0.146045
Internal energy at 0 K (Hartree): -439.116396
Internal energy at 298.15 K (Hartree): -439.106822
Enthalpy at 298.15 K (Hartree): -439.105878
Free energy at 298.15 K (Hartree): -439.151995
Heat capacity at 298.15 K (cal/mol K): 32.652
Atomization energy at 0 K (kcal/mol): -1769.7561025921
Atomization energy at 298.15 K (kcal/mol): -1779.7460458721
Atomization enthalpy at 298.15 K (kcal/mol): -1789.821957885
Atomization free energy at 298.15 K (kcal/mol): -1648.961247601