Molecule SMILES: OCC1C2CN1C2
Rotational constants A, B, C (GHz): 6.09037, 1.95952, 1.92264
Dipole moment mu (Debye): 2.5426
Isotropic polarizability alpha (Bohr^3): 60.87
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3099
Electronic spatial extent r2 (Bohr^2): 723.7391
Zero-point vibrational energy (Hartree): 0.138754
Internal energy at 0 K (Hartree): -325.682121
Internal energy at 298.15 K (Hartree): -325.675929
Enthalpy at 298.15 K (Hartree): -325.674985
Free energy at 298.15 K (Hartree): -325.712321
Heat capacity at 298.15 K (cal/mol K): 23.795
Atomization energy at 0 K (kcal/mol): -1441.616586276
Atomization energy at 298.15 K (kcal/mol): -1451.951031997
Atomization enthalpy at 298.15 K (kcal/mol): -1460.842207018
Atomization free energy at 298.15 K (kcal/mol): -1335.944070676