Molecule SMILES: O=C1NCC11CCOC1
Rotational constants A, B, C (GHz): 3.12038, 1.28023, 1.1711
Dipole moment mu (Debye): 3.0242
Isotropic polarizability alpha (Bohr^3): 72.08
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 1106.8288
Zero-point vibrational energy (Hartree): 0.149449
Internal energy at 0 K (Hartree): -439.108514
Internal energy at 298.15 K (Hartree): -439.100358
Enthalpy at 298.15 K (Hartree): -439.099413
Free energy at 298.15 K (Hartree): -439.142617
Heat capacity at 298.15 K (cal/mol K): 29.818
Atomization energy at 0 K (kcal/mol): -1764.8100766541
Atomization energy at 298.15 K (kcal/mol): -1775.689827696
Atomization enthalpy at 298.15 K (kcal/mol): -1785.7651122
Atomization free energy at 298.15 K (kcal/mol): -1643.076468199