Molecule SMILES: OCC1NC1CC1CC1
Rotational constants A, B, C (GHz): 3.85021, 0.7184, 0.71002
Dipole moment mu (Debye): 2.2624
Isotropic polarizability alpha (Bohr^3): 82.72
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.3175
Electronic spatial extent r2 (Bohr^2): 1703.193
Zero-point vibrational energy (Hartree): 0.194511
Internal energy at 0 K (Hartree): -404.301674
Internal energy at 298.15 K (Hartree): -404.291983
Enthalpy at 298.15 K (Hartree): -404.291039
Free energy at 298.15 K (Hartree): -404.337619
Heat capacity at 298.15 K (cal/mol K): 35.727
Atomization energy at 0 K (kcal/mol): -2022.010328029
Atomization energy at 298.15 K (kcal/mol): -2035.4816912411
Atomization enthalpy at 298.15 K (kcal/mol): -2047.929587274
Atomization free energy at 298.15 K (kcal/mol): -1874.9466912801