Molecule SMILES: C1CN1CCC2COC2
Rotational constants A, B, C (GHz): 5.00975, 0.64934, 0.63627
Dipole moment mu (Debye): 1.6585
Isotropic polarizability alpha (Bohr^3): 82.97
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 1816.9993
Zero-point vibrational energy (Hartree): 0.194356
Internal energy at 0 K (Hartree): -404.289099
Internal energy at 298.15 K (Hartree): -404.279757
Enthalpy at 298.15 K (Hartree): -404.278812
Free energy at 298.15 K (Hartree): -404.325009
Heat capacity at 298.15 K (cal/mol K): 33.577
Atomization energy at 0 K (kcal/mol): -2014.1194023541
Atomization energy at 298.15 K (kcal/mol): -2027.8097662071
Atomization enthalpy at 298.15 K (kcal/mol): -2040.257034731
Atomization free energy at 298.15 K (kcal/mol): -1867.0338027901