Molecule SMILES: c1c(oc(n1)O)N2CC2
Rotational constants A, B, C (GHz): 4.20388, 1.15483, 0.97498
Dipole moment mu (Debye): 1.3285
Isotropic polarizability alpha (Bohr^3): 69.48
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 1171.7347
Zero-point vibrational energy (Hartree): 0.113775
Internal energy at 0 K (Hartree): -453.943628
Internal energy at 298.15 K (Hartree): -453.936202
Enthalpy at 298.15 K (Hartree): -453.935257
Free energy at 298.15 K (Hartree): -453.976043
Heat capacity at 298.15 K (cal/mol K): 27.94
Atomization energy at 0 K (kcal/mol): -1513.08107625
Atomization energy at 298.15 K (kcal/mol): -1521.752623121
Atomization enthalpy at 298.15 K (kcal/mol): -1530.04891961
Atomization free energy at 298.15 K (kcal/mol): -1410.036568342