Molecule SMILES: O=C1CNC11CCOC1
Rotational constants A, B, C (GHz): 3.08059, 1.29624, 1.17758
Dipole moment mu (Debye): 1.3743
Isotropic polarizability alpha (Bohr^3): 72.31
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 1106.4148
Zero-point vibrational energy (Hartree): 0.148535
Internal energy at 0 K (Hartree): -439.077933
Internal energy at 298.15 K (Hartree): -439.069876
Enthalpy at 298.15 K (Hartree): -439.068931
Free energy at 298.15 K (Hartree): -439.111466
Heat capacity at 298.15 K (cal/mol K): 29.929
Atomization energy at 0 K (kcal/mol): -1745.620223925
Atomization energy at 298.15 K (kcal/mol): -1756.562098358
Atomization enthalpy at 298.15 K (kcal/mol): -1766.637382862
Atomization free energy at 298.15 K (kcal/mol): -1623.52893534