Molecule SMILES: c1cnn2c1OCCC2
Rotational constants A, B, C (GHz): 3.53223, 1.64846, 1.16809
Dipole moment mu (Debye): 3.2816
Isotropic polarizability alpha (Bohr^3): 74.47
HOMO energy (Hartree): -0.2095
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 1017.7394
Zero-point vibrational energy (Hartree): 0.140452
Internal energy at 0 K (Hartree): -418.035059
Internal energy at 298.15 K (Hartree): -418.028245
Enthalpy at 298.15 K (Hartree): -418.0273
Free energy at 298.15 K (Hartree): -418.066371
Heat capacity at 298.15 K (cal/mol K): 26.808
Atomization energy at 0 K (kcal/mol): -1706.7880844781
Atomization energy at 298.15 K (kcal/mol): -1717.6213998541
Atomization enthalpy at 298.15 K (kcal/mol): -1727.103688353
Atomization free energy at 298.15 K (kcal/mol): -1589.9364960431