Molecule SMILES: OC1CCC2(CN2)C1O
Rotational constants A, B, C (GHz): 2.72985, 1.49145, 1.12336
Dipole moment mu (Debye): 4.0152
Isotropic polarizability alpha (Bohr^3): 73.98
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0631
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 1118.0044
Zero-point vibrational energy (Hartree): 0.17283
Internal energy at 0 K (Hartree): -440.270243
Internal energy at 298.15 K (Hartree): -440.262101
Enthalpy at 298.15 K (Hartree): -440.261157
Free energy at 298.15 K (Hartree): -440.303308
Heat capacity at 298.15 K (cal/mol K): 32.59
Atomization energy at 0 K (kcal/mol): -1865.9538598011
Atomization energy at 298.15 K (kcal/mol): -1878.6195014571
Atomization enthalpy at 298.15 K (kcal/mol): -1889.88140548
Atomization free energy at 298.15 K (kcal/mol): -1730.1979352321