Molecule SMILES: CCOC1CC2C1N2C
Rotational constants A, B, C (GHz): 4.60081, 0.8079, 0.80063
Dipole moment mu (Debye): 1.7786
Isotropic polarizability alpha (Bohr^3): 83.91
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0861
HOMO-LUMO gap (Hartree): 0.3153
Electronic spatial extent r2 (Bohr^2): 1570.1251
Zero-point vibrational energy (Hartree): 0.192848
Internal energy at 0 K (Hartree): -404.290063
Internal energy at 298.15 K (Hartree): -404.28049
Enthalpy at 298.15 K (Hartree): -404.279546
Free energy at 298.15 K (Hartree): -404.324898
Heat capacity at 298.15 K (cal/mol K): 35.386
Atomization energy at 0 K (kcal/mol): -2014.72432103
Atomization energy at 298.15 K (kcal/mol): -2028.269730304
Atomization enthalpy at 298.15 K (kcal/mol): -2040.717626337
Atomization free energy at 298.15 K (kcal/mol): -1866.964149291