Molecule SMILES: c1cnn(c1)C2COC2
Rotational constants A, B, C (GHz): 4.89229, 1.05051, 0.99071
Dipole moment mu (Debye): 0.847
Isotropic polarizability alpha (Bohr^3): 74.4
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 1204.7901
Zero-point vibrational energy (Hartree): 0.138494
Internal energy at 0 K (Hartree): -417.997002
Internal energy at 298.15 K (Hartree): -417.989489
Enthalpy at 298.15 K (Hartree): -417.988544
Free energy at 298.15 K (Hartree): -418.030696
Heat capacity at 298.15 K (cal/mol K): 27.351
Atomization energy at 0 K (kcal/mol): -1682.906974465
Atomization energy at 298.15 K (kcal/mol): -1693.30166105
Atomization enthalpy at 298.15 K (kcal/mol): -1702.783949549
Atomization free energy at 298.15 K (kcal/mol): -1567.550112468