Molecule SMILES: CN1CC2C(O)C2C1=O
Rotational constants A, B, C (GHz): 2.52701, 1.56252, 1.33527
Dipole moment mu (Debye): 3.4882
Isotropic polarizability alpha (Bohr^3): 72.27
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 1037.0298
Zero-point vibrational energy (Hartree): 0.148621
Internal energy at 0 K (Hartree): -439.110012
Internal energy at 298.15 K (Hartree): -439.101675
Enthalpy at 298.15 K (Hartree): -439.100731
Free energy at 298.15 K (Hartree): -439.142813
Heat capacity at 298.15 K (cal/mol K): 31.397
Atomization energy at 0 K (kcal/mol): -1765.750085136
Atomization energy at 298.15 K (kcal/mol): -1776.516257049
Atomization enthalpy at 298.15 K (kcal/mol): -1786.592169062
Atomization free energy at 298.15 K (kcal/mol): -1643.199459963