Molecule SMILES: C1CN1C1CCOC1
Rotational constants A, B, C (GHz): 4.61131, 1.44697, 1.24954
Dipole moment mu (Debye): 2.2624
Isotropic polarizability alpha (Bohr^3): 71.56
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3203
Electronic spatial extent r2 (Bohr^2): 1011.8155
Zero-point vibrational energy (Hartree): 0.166986
Internal energy at 0 K (Hartree): -365.030801
Internal energy at 298.15 K (Hartree): -365.023206
Enthalpy at 298.15 K (Hartree): -365.022262
Free energy at 298.15 K (Hartree): -365.063848
Heat capacity at 298.15 K (cal/mol K): 28.107
Atomization energy at 0 K (kcal/mol): -1756.225753534
Atomization energy at 298.15 K (kcal/mol): -1768.3460898691
Atomization enthalpy at 298.15 K (kcal/mol): -1779.015625396
Atomization free energy at 298.15 K (kcal/mol): -1629.84167588