Molecule SMILES: CCCC1(O)CN2CC12
Rotational constants A, B, C (GHz): 3.16886, 0.98885, 0.89833
Dipole moment mu (Debye): 2.5812
Isotropic polarizability alpha (Bohr^3): 81.64
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.065
HOMO-LUMO gap (Hartree): 0.2925
Electronic spatial extent r2 (Bohr^2): 1420.4402
Zero-point vibrational energy (Hartree): 0.193088
Internal energy at 0 K (Hartree): -404.301344
Internal energy at 298.15 K (Hartree): -404.291812
Enthalpy at 298.15 K (Hartree): -404.290867
Free energy at 298.15 K (Hartree): -404.335714
Heat capacity at 298.15 K (cal/mol K): 36.258
Atomization energy at 0 K (kcal/mol): -2021.803250059
Atomization energy at 298.15 K (kcal/mol): -2035.374387202
Atomization enthalpy at 298.15 K (kcal/mol): -2047.821655726
Atomization free energy at 298.15 K (kcal/mol): -1873.751286635