Molecule SMILES: CCC1NC1C1OC1C
Rotational constants A, B, C (GHz): 4.14854, 0.78662, 0.71288
Dipole moment mu (Debye): 1.7283
Isotropic polarizability alpha (Bohr^3): 84.4
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.3183
Electronic spatial extent r2 (Bohr^2): 1678.8922
Zero-point vibrational energy (Hartree): 0.192885
Internal energy at 0 K (Hartree): -404.308581
Internal energy at 298.15 K (Hartree): -404.298528
Enthalpy at 298.15 K (Hartree): -404.297584
Free energy at 298.15 K (Hartree): -404.344642
Heat capacity at 298.15 K (cal/mol K): 36.51
Atomization energy at 0 K (kcal/mol): -2026.344532692
Atomization energy at 298.15 K (kcal/mol): -2039.588737646
Atomization enthalpy at 298.15 K (kcal/mol): -2052.036633679
Atomization free energy at 298.15 K (kcal/mol): -1879.3536869871