Molecule SMILES: COCCn1ccnn1
Rotational constants A, B, C (GHz): 4.0047, 0.94915, 0.82901
Dipole moment mu (Debye): 4.9661
Isotropic polarizability alpha (Bohr^3): 74.51
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 1396.8205
Zero-point vibrational energy (Hartree): 0.148523
Internal energy at 0 K (Hartree): -435.252338
Internal energy at 298.15 K (Hartree): -435.24367
Enthalpy at 298.15 K (Hartree): -435.242726
Free energy at 298.15 K (Hartree): -435.287101
Heat capacity at 298.15 K (cal/mol K): 30.45
Atomization energy at 0 K (kcal/mol): -1694.1858212311
Atomization energy at 298.15 K (kcal/mol): -1704.743660156
Atomization enthalpy at 298.15 K (kcal/mol): -1714.819572169
Atomization free energy at 298.15 K (kcal/mol): -1572.5061785501