Molecule SMILES: C1C2C3C1OCCCN23
Rotational constants A, B, C (GHz): 2.53792, 1.98811, 1.422
Dipole moment mu (Debye): 0.9659
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.3078
Electronic spatial extent r2 (Bohr^2): 970.363
Zero-point vibrational energy (Hartree): 0.174259
Internal energy at 0 K (Hartree): -403.100132
Internal energy at 298.15 K (Hartree): -403.093209
Enthalpy at 298.15 K (Hartree): -403.092265
Free energy at 298.15 K (Hartree): -403.131016
Heat capacity at 298.15 K (cal/mol K): 29.15
Atomization energy at 0 K (kcal/mol): -1895.883529065
Atomization energy at 298.15 K (kcal/mol): -1909.314731701
Atomization enthalpy at 298.15 K (kcal/mol): -1920.576635724
Atomization free energy at 298.15 K (kcal/mol): -1759.015031039