Molecule SMILES: c1cocc1N2CCC2
Rotational constants A, B, C (GHz): 4.98644, 1.05042, 0.89572
Dipole moment mu (Debye): 1.8176
Isotropic polarizability alpha (Bohr^3): 79.3
HOMO energy (Hartree): -0.1847
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1279.7267
Zero-point vibrational energy (Hartree): 0.149546
Internal energy at 0 K (Hartree): -401.94589
Internal energy at 298.15 K (Hartree): -401.938201
Enthalpy at 298.15 K (Hartree): -401.937256
Free energy at 298.15 K (Hartree): -401.97873
Heat capacity at 298.15 K (cal/mol K): 29.091
Atomization energy at 0 K (kcal/mol): -1799.4379058011
Atomization energy at 298.15 K (kcal/mol): -1810.6113310551
Atomization enthalpy at 298.15 K (kcal/mol): -1820.686615559
Atomization free energy at 298.15 K (kcal/mol): -1677.167777151