Molecule SMILES: O=C1NCC2COC12
Rotational constants A, B, C (GHz): 3.42493, 2.30478, 1.58756
Dipole moment mu (Debye): 5.0866
Isotropic polarizability alpha (Bohr^3): 60.48
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 791.9777
Zero-point vibrational energy (Hartree): 0.12159
Internal energy at 0 K (Hartree): -399.815409
Internal energy at 298.15 K (Hartree): -399.808906
Enthalpy at 298.15 K (Hartree): -399.807961
Free energy at 298.15 K (Hartree): -399.846416
Heat capacity at 298.15 K (cal/mol K): 24.269
Atomization energy at 0 K (kcal/mol): -1485.074722071
Atomization energy at 298.15 K (kcal/mol): -1494.325459749
Atomization enthalpy at 298.15 K (kcal/mol): -1502.622383747
Atomization free energy at 298.15 K (kcal/mol): -1383.896425929