Molecule SMILES: OC1COCC2(CN2)C1
Rotational constants A, B, C (GHz): 2.74591, 1.32978, 1.01856
Dipole moment mu (Debye): 1.5589
Isotropic polarizability alpha (Bohr^3): 75.03
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.064
HOMO-LUMO gap (Hartree): 0.3049
Electronic spatial extent r2 (Bohr^2): 1197.9456
Zero-point vibrational energy (Hartree): 0.172597
Internal energy at 0 K (Hartree): -440.258051
Internal energy at 298.15 K (Hartree): -440.249793
Enthalpy at 298.15 K (Hartree): -440.248849
Free energy at 298.15 K (Hartree): -440.290608
Heat capacity at 298.15 K (cal/mol K): 32.575
Atomization energy at 0 K (kcal/mol): -1858.3032700731
Atomization energy at 298.15 K (kcal/mol): -1870.8961206851
Atomization enthalpy at 298.15 K (kcal/mol): -1882.158024708
Atomization free energy at 298.15 K (kcal/mol): -1722.2285709321