Molecule SMILES: C1C2C3C1OCCN23
Rotational constants A, B, C (GHz): 3.3494, 2.67983, 2.03349
Dipole moment mu (Debye): 0.981
Isotropic polarizability alpha (Bohr^3): 66.54
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0863
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 725.9958
Zero-point vibrational energy (Hartree): 0.145552
Internal energy at 0 K (Hartree): -363.809371
Internal energy at 298.15 K (Hartree): -363.803475
Enthalpy at 298.15 K (Hartree): -363.802531
Free energy at 298.15 K (Hartree): -363.839059
Heat capacity at 298.15 K (cal/mol K): 24.396
Atomization energy at 0 K (kcal/mol): -1617.6190555781
Atomization energy at 298.15 K (kcal/mol): -1629.028424216
Atomization enthalpy at 298.15 K (kcal/mol): -1638.511967733
Atomization free energy at 298.15 K (kcal/mol): -1502.4981369651