Molecule SMILES: CCOC1CN2CC12C
Rotational constants A, B, C (GHz): 3.22446, 0.96525, 0.87884
Dipole moment mu (Debye): 1.6549
Isotropic polarizability alpha (Bohr^3): 83.33
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 1461.2829
Zero-point vibrational energy (Hartree): 0.192791
Internal energy at 0 K (Hartree): -404.303993
Internal energy at 298.15 K (Hartree): -404.294278
Enthalpy at 298.15 K (Hartree): -404.293334
Free energy at 298.15 K (Hartree): -404.33897
Heat capacity at 298.15 K (cal/mol K): 35.834
Atomization energy at 0 K (kcal/mol): -2023.4655214
Atomization energy at 298.15 K (kcal/mol): -2036.921824396
Atomization enthalpy at 298.15 K (kcal/mol): -2049.369720429
Atomization free energy at 298.15 K (kcal/mol): -1875.794455939