Molecule SMILES: CN1C2CC2OC2CC12
Rotational constants A, B, C (GHz): 2.23971, 2.107, 1.24209
Dipole moment mu (Debye): 1.6338
Isotropic polarizability alpha (Bohr^3): 79.51
HOMO energy (Hartree): -0.1981
LUMO energy (Hartree): 0.0922
HOMO-LUMO gap (Hartree): 0.2902
Electronic spatial extent r2 (Bohr^2): 1045.0181
Zero-point vibrational energy (Hartree): 0.17163
Internal energy at 0 K (Hartree): -403.096571
Internal energy at 298.15 K (Hartree): -403.088741
Enthalpy at 298.15 K (Hartree): -403.087797
Free energy at 298.15 K (Hartree): -403.128538
Heat capacity at 298.15 K (cal/mol K): 31.445
Atomization energy at 0 K (kcal/mol): -1893.648969516
Atomization energy at 298.15 K (kcal/mol): -1906.5110214891
Atomization enthalpy at 298.15 K (kcal/mol): -1917.772925512
Atomization free energy at 298.15 K (kcal/mol): -1757.460063737