Molecule SMILES: c1cnn2c1COCC2
Rotational constants A, B, C (GHz): 3.62025, 1.58404, 1.14476
Dipole moment mu (Debye): 1.8019
Isotropic polarizability alpha (Bohr^3): 74.33
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 1027.7205
Zero-point vibrational energy (Hartree): 0.14048
Internal energy at 0 K (Hartree): -418.031021
Internal energy at 298.15 K (Hartree): -418.024223
Enthalpy at 298.15 K (Hartree): -418.023279
Free energy at 298.15 K (Hartree): -418.062336
Heat capacity at 298.15 K (cal/mol K): 26.592
Atomization energy at 0 K (kcal/mol): -1704.254203136
Atomization energy at 298.15 K (kcal/mol): -1715.097558656
Atomization enthalpy at 298.15 K (kcal/mol): -1724.580474664
Atomization free energy at 298.15 K (kcal/mol): -1587.404497228