Molecule SMILES: CC1NC11CCOC1
Rotational constants A, B, C (GHz): 4.27143, 1.48348, 1.30118
Dipole moment mu (Debye): 1.5877
Isotropic polarizability alpha (Bohr^3): 71.2
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 1003.0032
Zero-point vibrational energy (Hartree): 0.166659
Internal energy at 0 K (Hartree): -365.043029
Internal energy at 298.15 K (Hartree): -365.035216
Enthalpy at 298.15 K (Hartree): -365.034271
Free energy at 298.15 K (Hartree): -365.075495
Heat capacity at 298.15 K (cal/mol K): 29.393
Atomization energy at 0 K (kcal/mol): -1763.898933586
Atomization energy at 298.15 K (kcal/mol): -1775.882472959
Atomization enthalpy at 298.15 K (kcal/mol): -1786.551380977
Atomization free energy at 298.15 K (kcal/mol): -1637.150273203