Molecule SMILES: C1CN2C1C1OCC21
Rotational constants A, B, C (GHz): 3.83367, 2.22843, 2.09687
Dipole moment mu (Debye): 0.349
Isotropic polarizability alpha (Bohr^3): 66.37
HOMO energy (Hartree): -0.2107
LUMO energy (Hartree): 0.0546
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 737.7456
Zero-point vibrational energy (Hartree): 0.144606
Internal energy at 0 K (Hartree): -363.779641
Internal energy at 298.15 K (Hartree): -363.773568
Enthalpy at 298.15 K (Hartree): -363.772624
Free energy at 298.15 K (Hartree): -363.809936
Heat capacity at 298.15 K (cal/mol K): 24.343
Atomization energy at 0 K (kcal/mol): -1598.9632130081
Atomization energy at 298.15 K (kcal/mol): -1610.2615125531
Atomization enthalpy at 298.15 K (kcal/mol): -1619.74505607
Atomization free energy at 298.15 K (kcal/mol): -1484.223192358