Molecule SMILES: O=CNC1CCCOC1
Rotational constants A, B, C (GHz): 3.53197, 0.94246, 0.85128
Dipole moment mu (Debye): 4.2533
Isotropic polarizability alpha (Bohr^3): 77.12
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1399.6819
Zero-point vibrational energy (Hartree): 0.172952
Internal energy at 0 K (Hartree): -440.321598
Internal energy at 298.15 K (Hartree): -440.312944
Enthalpy at 298.15 K (Hartree): -440.311999
Free energy at 298.15 K (Hartree): -440.35603
Heat capacity at 298.15 K (cal/mol K): 32.226
Atomization energy at 0 K (kcal/mol): -1898.179584496
Atomization energy at 298.15 K (kcal/mol): -1910.523941544
Atomization enthalpy at 298.15 K (kcal/mol): -1921.785218058
Atomization free energy at 298.15 K (kcal/mol): -1763.28146473