Molecule SMILES: OCC1NC1C1CC1
Rotational constants A, B, C (GHz): 4.83084, 1.0661, 0.97378
Dipole moment mu (Debye): 2.2572
Isotropic polarizability alpha (Bohr^3): 72.44
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 1235.3373
Zero-point vibrational energy (Hartree): 0.166081
Internal energy at 0 K (Hartree): -365.013556
Internal energy at 298.15 K (Hartree): -365.005195
Enthalpy at 298.15 K (Hartree): -365.004251
Free energy at 298.15 K (Hartree): -365.047276
Heat capacity at 298.15 K (cal/mol K): 30.894
Atomization energy at 0 K (kcal/mol): -1745.404360829
Atomization energy at 298.15 K (kcal/mol): -1757.0440252701
Atomization enthalpy at 298.15 K (kcal/mol): -1767.713560797
Atomization free energy at 298.15 K (kcal/mol): -1619.4425967321