Molecule SMILES: C1C2C3COC(C3)CN12
Rotational constants A, B, C (GHz): 2.61862, 1.94608, 1.69905
Dipole moment mu (Debye): 1.4635
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 912.7999
Zero-point vibrational energy (Hartree): 0.175576
Internal energy at 0 K (Hartree): -403.129866
Internal energy at 298.15 K (Hartree): -403.123253
Enthalpy at 298.15 K (Hartree): -403.122309
Free energy at 298.15 K (Hartree): -403.160456
Heat capacity at 298.15 K (cal/mol K): 28.2
Atomization energy at 0 K (kcal/mol): -1914.5418816711
Atomization energy at 298.15 K (kcal/mol): -1928.167612097
Atomization enthalpy at 298.15 K (kcal/mol): -1939.42951612
Atomization free energy at 298.15 K (kcal/mol): -1777.488895999