Molecule SMILES: CCN1C2CC2(O)C1=O
Rotational constants A, B, C (GHz): 2.86313, 1.33592, 1.06315
Dipole moment mu (Debye): 3.2703
Isotropic polarizability alpha (Bohr^3): 73.11
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 1168.2414
Zero-point vibrational energy (Hartree): 0.146362
Internal energy at 0 K (Hartree): -439.070162
Internal energy at 298.15 K (Hartree): -439.061187
Enthalpy at 298.15 K (Hartree): -439.060243
Free energy at 298.15 K (Hartree): -439.104152
Heat capacity at 298.15 K (cal/mol K): 33.15
Atomization energy at 0 K (kcal/mol): -1740.743851486
Atomization energy at 298.15 K (kcal/mol): -1751.1096726571
Atomization enthalpy at 298.15 K (kcal/mol): -1761.18558467
Atomization free energy at 298.15 K (kcal/mol): -1618.939334514