Molecule SMILES: CC1CN2CC2C(=O)O1
Rotational constants A, B, C (GHz): 2.43451, 1.70199, 1.09203
Dipole moment mu (Debye): 3.4977
Isotropic polarizability alpha (Bohr^3): 72.42
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0005
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1107.1044
Zero-point vibrational energy (Hartree): 0.148379
Internal energy at 0 K (Hartree): -439.097253
Internal energy at 298.15 K (Hartree): -439.089258
Enthalpy at 298.15 K (Hartree): -439.088314
Free energy at 298.15 K (Hartree): -439.129997
Heat capacity at 298.15 K (cal/mol K): 30.421
Atomization energy at 0 K (kcal/mol): -1757.7436978051
Atomization energy at 298.15 K (kcal/mol): -1768.724477796
Atomization enthalpy at 298.15 K (kcal/mol): -1778.800389809
Atomization free energy at 298.15 K (kcal/mol): -1635.1573046191