Molecule SMILES: CN1C2CCC2OC1=O
Rotational constants A, B, C (GHz): 2.74298, 1.69325, 1.19488
Dipole moment mu (Debye): 4.783
Isotropic polarizability alpha (Bohr^3): 71.82
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0575
HOMO-LUMO gap (Hartree): 0.2998
Electronic spatial extent r2 (Bohr^2): 1048.859
Zero-point vibrational energy (Hartree): 0.1492
Internal energy at 0 K (Hartree): -439.130015
Internal energy at 298.15 K (Hartree): -439.122023
Enthalpy at 298.15 K (Hartree): -439.121079
Free energy at 298.15 K (Hartree): -439.163004
Heat capacity at 298.15 K (cal/mol K): 29.61
Atomization energy at 0 K (kcal/mol): -1778.3021476631
Atomization energy at 298.15 K (kcal/mol): -1789.2848101811
Atomization enthalpy at 298.15 K (kcal/mol): -1799.360722194
Atomization free energy at 298.15 K (kcal/mol): -1655.869494182