Molecule SMILES: O=CNC1CCC2OC12
Rotational constants A, B, C (GHz): 3.87633, 1.02653, 0.93032
Dipole moment mu (Debye): 2.5038
Isotropic polarizability alpha (Bohr^3): 73.09
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1272.4255
Zero-point vibrational energy (Hartree): 0.149116
Internal energy at 0 K (Hartree): -439.106962
Internal energy at 298.15 K (Hartree): -439.09887
Enthalpy at 298.15 K (Hartree): -439.097926
Free energy at 298.15 K (Hartree): -439.14079
Heat capacity at 298.15 K (cal/mol K): 30.032
Atomization energy at 0 K (kcal/mol): -1763.8361826861
Atomization energy at 298.15 K (kcal/mol): -1774.756094304
Atomization enthalpy at 298.15 K (kcal/mol): -1784.832006317
Atomization free energy at 298.15 K (kcal/mol): -1641.930009256