Molecule SMILES: c1coc(=NCCO)[nH]1
Rotational constants A, B, C (GHz): 5.56075, 0.80351, 0.72061
Dipole moment mu (Debye): 5.2312
Isotropic polarizability alpha (Bohr^3): 74.15
HOMO energy (Hartree): -0.1987
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1521.0142
Zero-point vibrational energy (Hartree): 0.13616
Internal energy at 0 K (Hartree): -455.153535
Internal energy at 298.15 K (Hartree): -455.14471
Enthalpy at 298.15 K (Hartree): -455.143766
Free energy at 298.15 K (Hartree): -455.18861
Heat capacity at 298.15 K (cal/mol K): 31.659
Atomization energy at 0 K (kcal/mol): -1644.456987999
Atomization energy at 298.15 K (kcal/mol): -1654.027755267
Atomization enthalpy at 298.15 K (kcal/mol): -1663.510671275
Atomization free energy at 298.15 K (kcal/mol): -1529.710692259