Molecule SMILES: O=C1CNC1C1CCO1
Rotational constants A, B, C (GHz): 3.1665, 1.25285, 1.13382
Dipole moment mu (Debye): 3.5805
Isotropic polarizability alpha (Bohr^3): 72.19
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1136.3513
Zero-point vibrational energy (Hartree): 0.147643
Internal energy at 0 K (Hartree): -439.051572
Internal energy at 298.15 K (Hartree): -439.043225
Enthalpy at 298.15 K (Hartree): -439.042281
Free energy at 298.15 K (Hartree): -439.085641
Heat capacity at 298.15 K (cal/mol K): 30.209
Atomization energy at 0 K (kcal/mol): -1729.0784591761
Atomization energy at 298.15 K (kcal/mol): -1739.838355999
Atomization enthalpy at 298.15 K (kcal/mol): -1749.914268012
Atomization free energy at 298.15 K (kcal/mol): -1607.3235154151