Molecule SMILES: O=CNCC1C2COC12
Rotational constants A, B, C (GHz): 4.59563, 0.86477, 0.82386
Dipole moment mu (Debye): 2.5848
Isotropic polarizability alpha (Bohr^3): 73
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 1403.2586
Zero-point vibrational energy (Hartree): 0.148003
Internal energy at 0 K (Hartree): -439.05745
Internal energy at 298.15 K (Hartree): -439.048885
Enthalpy at 298.15 K (Hartree): -439.047941
Free energy at 298.15 K (Hartree): -439.0936
Heat capacity at 298.15 K (cal/mol K): 30.726
Atomization energy at 0 K (kcal/mol): -1732.7669570781
Atomization energy at 298.15 K (kcal/mol): -1743.3900569391
Atomization enthalpy at 298.15 K (kcal/mol): -1753.465968952
Atomization free energy at 298.15 K (kcal/mol): -1612.317859546