Molecule SMILES: CN1CC2OC2C1CO
Rotational constants A, B, C (GHz): 2.46201, 1.55448, 1.086
Dipole moment mu (Debye): 2.5181
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): 0.0837
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 1143.8785
Zero-point vibrational energy (Hartree): 0.1716
Internal energy at 0 K (Hartree): -440.251222
Internal energy at 298.15 K (Hartree): -440.242655
Enthalpy at 298.15 K (Hartree): -440.241711
Free energy at 298.15 K (Hartree): -440.284472
Heat capacity at 298.15 K (cal/mol K): 32.729
Atomization energy at 0 K (kcal/mol): -1854.018011112
Atomization energy at 298.15 K (kcal/mol): -1866.416961443
Atomization enthalpy at 298.15 K (kcal/mol): -1877.678865466
Atomization free energy at 298.15 K (kcal/mol): -1718.378175708