Molecule SMILES: CCC12CN1CC2OC
Rotational constants A, B, C (GHz): 2.16748, 1.39567, 0.99883
Dipole moment mu (Debye): 1.5976
Isotropic polarizability alpha (Bohr^3): 82.75
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.2991
Electronic spatial extent r2 (Bohr^2): 1302.0934
Zero-point vibrational energy (Hartree): 0.193105
Internal energy at 0 K (Hartree): -404.298468
Internal energy at 298.15 K (Hartree): -404.288756
Enthalpy at 298.15 K (Hartree): -404.287812
Free energy at 298.15 K (Hartree): -404.333397
Heat capacity at 298.15 K (cal/mol K): 35.692
Atomization energy at 0 K (kcal/mol): -2019.9985341751
Atomization energy at 298.15 K (kcal/mol): -2033.456719698
Atomization enthalpy at 298.15 K (kcal/mol): -2045.904615731
Atomization free energy at 298.15 K (kcal/mol): -1872.297348282