Molecule SMILES: CC12OCCC1N1CC21
Rotational constants A, B, C (GHz): 2.36231, 1.97455, 1.49912
Dipole moment mu (Debye): 1.1011
Isotropic polarizability alpha (Bohr^3): 76.95
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.2991
Electronic spatial extent r2 (Bohr^2): 977.9073
Zero-point vibrational energy (Hartree): 0.172342
Internal energy at 0 K (Hartree): -403.108222
Internal energy at 298.15 K (Hartree): -403.100576
Enthalpy at 298.15 K (Hartree): -403.099632
Free energy at 298.15 K (Hartree): -403.13991
Heat capacity at 298.15 K (cal/mol K): 30.928
Atomization energy at 0 K (kcal/mol): -1900.9600768751
Atomization energy at 298.15 K (kcal/mol): -1913.937590504
Atomization enthalpy at 298.15 K (kcal/mol): -1925.199494527
Atomization free energy at 298.15 K (kcal/mol): -1764.596096085