Molecule SMILES: CCC1C2OCC2N1C
Rotational constants A, B, C (GHz): 2.37796, 1.45622, 1.0655
Dipole moment mu (Debye): 1.8937
Isotropic polarizability alpha (Bohr^3): 82.82
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.2875
Electronic spatial extent r2 (Bohr^2): 1231.0772
Zero-point vibrational energy (Hartree): 0.19371
Internal energy at 0 K (Hartree): -404.300518
Internal energy at 298.15 K (Hartree): -404.291348
Enthalpy at 298.15 K (Hartree): -404.290404
Free energy at 298.15 K (Hartree): -404.33449
Heat capacity at 298.15 K (cal/mol K): 34.488
Atomization energy at 0 K (kcal/mol): -2021.2849276251
Atomization energy at 298.15 K (kcal/mol): -2035.0832230261
Atomization enthalpy at 298.15 K (kcal/mol): -2047.531119059
Atomization free energy at 298.15 K (kcal/mol): -1872.983215619