Molecule SMILES: CN1CC2OCC12C=O
Rotational constants A, B, C (GHz): 2.08774, 1.83331, 1.18659
Dipole moment mu (Debye): 2.8873
Isotropic polarizability alpha (Bohr^3): 73.56
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): -0.0454
HOMO-LUMO gap (Hartree): 0.1766
Electronic spatial extent r2 (Bohr^2): 1075.2492
Zero-point vibrational energy (Hartree): 0.146106
Internal energy at 0 K (Hartree): -439.03075
Internal energy at 298.15 K (Hartree): -439.022229
Enthalpy at 298.15 K (Hartree): -439.021285
Free energy at 298.15 K (Hartree): -439.06413
Heat capacity at 298.15 K (cal/mol K): 31.244
Atomization energy at 0 K (kcal/mol): -1716.0124667781
Atomization energy at 298.15 K (kcal/mol): -1726.663177035
Atomization enthalpy at 298.15 K (kcal/mol): -1736.739089048
Atomization free energy at 298.15 K (kcal/mol): -1593.825169316